(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(6-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C31H25FN4O — CID 146502828

IUPAC(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(6-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCc1ccc2nccc(-c3nc(-c4ccccc4F)c4c(n3)[C@]3(C)C=C(C#N)C(=O)[C@H](C)[C@H]3CC4)c2c1
InChIInChI=1S/C31H25FN4O/c1-17-8-11-26-23(14-17)20(12-13-34-26)30-35-27(21-6-4-5-7-25(21)32)22-9-10-24-18(2)28(37)19(16-33)15-31(24,3)29(22)36-30/h4-8,11-15,18,24H,9-10H2,1-3H3/t18-,24-,31-/m1/s1
InChIKeyJHLIXSYFUJTQFG-IEEYFSLBSA-N
MW488.57 g/mol
LogP6.30
Rot. Bonds2

About (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(6-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(6-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 146502828) has the molecular formula C31H25FN4O and a molecular weight of 488.57 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(6-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(6-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID146502828
Molecular FormulaC31H25FN4O
Molecular Weight488.57 g/mol
Exact Mass488.20
IUPAC Name(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(6-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCc1ccc2nccc(-c3nc(-c4ccccc4F)c4c(n3)[C@]3(C)C=C(C#N)C(=O)[C@H](C)[C@H]3CC4)c2c1
InChIInChI=1S/C31H25FN4O/c1-17-8-11-26-23(14-17)20(12-13-34-26)30-35-27(21-6-4-5-7-25(21)32)22-9-10-24-18(2)28(37)19(16-33)15-31(24,3)29(22)36-30/h4-8,11-15,18,24H,9-10H2,1-3H3/t18-,24-,31-/m1/s1
InChIKeyJHLIXSYFUJTQFG-IEEYFSLBSA-N
XLogP6.30
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(6-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(6-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(6-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 146502828) is (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(6-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(6-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(6-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is Cc1ccc2nccc(-c3nc(-c4ccccc4F)c4c(n3)[C@]3(C)C=C(C#N)C(=O)[C@H](C)[C@H]3CC4)c2c1.
What is the InChIKey of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(6-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is JHLIXSYFUJTQFG-IEEYFSLBSA-N. The full InChI is InChI=1S/C31H25FN4O/c1-17-8-11-26-23(14-17)20(12-13-34-26)30-35-27(21-6-4-5-7-25(21)32)22-9-10-24-18(2)28(37)19(16-33)15-31(24,3)29(22)36-30/h4-8,11-15,18,24H,9-10H2,1-3H3/t18-,24-,31-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(6-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(6-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 488.57 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(6-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 146502828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).