(5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile

C30H22F2N4O — CID 135131596

IUPAC(5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile
SMILESCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2C3)c2cccc(F)c2n1
InChIInChI=1S/C30H22F2N4O/c1-15-11-20(18-8-6-10-24(32)26(18)34-15)29-35-25(19-7-4-5-9-23(19)31)21-12-22-16(2)27(37)17(14-33)13-30(22,3)28(21)36-29/h4-11,13,16,22H,12H2,1-3H3/t16-,22-,30-/m1/s1
InChIKeyJXBGWOZBAOPHKT-CDSKMIAASA-N
MW492.53 g/mol
LogP6.04
Rot. Bonds2

About (5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile

(5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile (PubChem CID 135131596) has the molecular formula C30H22F2N4O and a molecular weight of 492.53 g/mol. Its IUPAC name is (5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile
PubChem CID135131596
Molecular FormulaC30H22F2N4O
Molecular Weight492.53 g/mol
Exact Mass492.18
IUPAC Name(5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile
SMILESCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2C3)c2cccc(F)c2n1
InChIInChI=1S/C30H22F2N4O/c1-15-11-20(18-8-6-10-24(32)26(18)34-15)29-35-25(19-7-4-5-9-23(19)31)21-12-22-16(2)27(37)17(14-33)13-30(22,3)28(21)36-29/h4-11,13,16,22H,12H2,1-3H3/t16-,22-,30-/m1/s1
InChIKeyJXBGWOZBAOPHKT-CDSKMIAASA-N
XLogP6.04
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile (CID 135131596) is (5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile is Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2C3)c2cccc(F)c2n1.
What is the InChIKey of (5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile?
The InChIKey is JXBGWOZBAOPHKT-CDSKMIAASA-N. The full InChI is InChI=1S/C30H22F2N4O/c1-15-11-20(18-8-6-10-24(32)26(18)34-15)29-35-25(19-7-4-5-9-23(19)31)21-12-22-16(2)27(37)17(14-33)13-30(22,3)28(21)36-29/h4-11,13,16,22H,12H2,1-3H3/t16-,22-,30-/m1/s1.
What are the key properties of (5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile?
(5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile has a molecular weight of 492.53 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile is sourced from PubChem (CID 135131596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).