General Information of the Compound
| Compound ID |
CP0345626
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| Compound Name |
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
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| Structure |
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| Formula |
C25H28ClN5O3
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| Molecular Weight |
481.984
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| Canonical SMILES |
OC[C@@H](N1CCCn2cc(cc2C1=O)-c1ccnc(N[C@H]2CC[C@@H](O)C2)n1)c1cccc(Cl)c1
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| InChI |
InChI=1S/C25H28ClN5O3/c26-18-4-1-3-16(11-18)23(15-32)31-10-2-9-30-14-17(12-22(30)24(31)34)21-7-8-27-25(29-21)28-19-5-6-20(33)13-19/h1,3-4,7-8,11-12,14,19-20,23,32-33H,2,5-6,9-10,13,15H2,(H,27,28,29)/t19-,20+,23+/m0/s1
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| InChIKey |
ZQJZOIMPHMQLOK-MIZPHKNDSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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