General Information of the Compound
| Compound ID |
CP0534588
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| Compound Name |
8-[2-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
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| Structure |
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| Formula |
C25H29N5O3
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| Molecular Weight |
447.539
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| Canonical SMILES |
OC[C@@H](N1CCCn2cc(cc2C1=O)-c1ccnc(N[C@H]2CC[C@@H](O)C2)n1)c1ccccc1
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| InChI |
InChI=1S/C25H29N5O3/c31-16-23(17-5-2-1-3-6-17)30-12-4-11-29-15-18(13-22(29)24(30)33)21-9-10-26-25(28-21)27-19-7-8-20(32)14-19/h1-3,5-6,9-10,13,15,19-20,23,31-32H,4,7-8,11-12,14,16H2,(H,26,27,28)/t19-,20+,23+/m0/s1
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| InChIKey |
BJEBSDJGFJFHTM-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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