General Information of the Compound
| Compound ID |
CP0367481
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| Compound Name |
(6aR,7R,10aS)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methylpyridin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
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| Structure |
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| Formula |
C27H23FN4O
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| Molecular Weight |
438.506
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| Canonical SMILES |
C[C@@H]1[C@H]2CCc3c(nc(nc3[C@]2(C)C=C(C#N)C1=O)-c1ccnc(C)c1)-c1ccc(F)cc1
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| InChI |
InChI=1S/C27H23FN4O/c1-15-12-18(10-11-30-15)26-31-23(17-4-6-20(28)7-5-17)21-8-9-22-16(2)24(33)19(14-29)13-27(22,3)25(21)32-26/h4-7,10-13,16,22H,8-9H2,1-3H3/t16-,22-,27-/m1/s1
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| InChIKey |
VKHUYZPARSWSEB-KRLBWHOLSA-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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