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

C31H24F2N4O — CID 135131670

IUPAC(6aR,7R,10aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)c2cccc(F)c2n1
InChIInChI=1S/C31H24F2N4O/c1-16-13-22(19-8-6-10-25(33)27(19)35-16)30-36-26(20-7-4-5-9-24(20)32)21-11-12-23-17(2)28(38)18(15-34)14-31(23,3)29(21)37-30/h4-10,13-14,17,23H,11-12H2,1-3H3/t17-,23-,31-/m1/s1
InChIKeyMPEAJESDKLWBTO-IONWTPBRSA-N
MW506.56 g/mol
LogP6.43
Rot. Bonds2

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

(6aR,7R,10aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131670) has the molecular formula C31H24F2N4O and a molecular weight of 506.56 g/mol. Its IUPAC name is (6aR,7R,10aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131670
Molecular FormulaC31H24F2N4O
Molecular Weight506.56 g/mol
Exact Mass506.19
IUPAC Name(6aR,7R,10aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)c2cccc(F)c2n1
InChIInChI=1S/C31H24F2N4O/c1-16-13-22(19-8-6-10-25(33)27(19)35-16)30-36-26(20-7-4-5-9-24(20)32)21-11-12-23-17(2)28(38)18(15-34)14-31(23,3)29(21)37-30/h4-10,13-14,17,23H,11-12H2,1-3H3/t17-,23-,31-/m1/s1
InChIKeyMPEAJESDKLWBTO-IONWTPBRSA-N
XLogP6.43
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aR,7R,10aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-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)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131670) is (6aR,7R,10aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)c2cccc(F)c2n1.
What is the InChIKey of (6aR,7R,10aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is MPEAJESDKLWBTO-IONWTPBRSA-N. The full InChI is InChI=1S/C31H24F2N4O/c1-16-13-22(19-8-6-10-25(33)27(19)35-16)30-36-26(20-7-4-5-9-24(20)32)21-11-12-23-17(2)28(38)18(15-34)14-31(23,3)29(21)37-30/h4-10,13-14,17,23H,11-12H2,1-3H3/t17-,23-,31-/m1/s1.
What are the key properties of (6aR,7R,10aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 506.56 g/mol, XLogP of 6.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).