2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6-methyl-7-oxo-5,5a,6,9a-tetrahydroindeno[1,2-d]pyrimidine-8-carbonitrile

C29H20F2N4O — CID 153379822

IUPAC2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6-methyl-7-oxo-5,5a,6,9a-tetrahydroindeno[1,2-d]pyrimidine-8-carbonitrile
SMILESCc1cc(-c2nc(-c3ccccc3F)c3c(n2)C2C=C(C#N)C(=O)C(C)C2C3)c2cccc(F)c2n1
InChIInChI=1S/C29H20F2N4O/c1-14-10-21(17-7-5-9-24(31)27(17)33-14)29-34-25(18-6-3-4-8-23(18)30)22-12-19-15(2)28(36)16(13-32)11-20(19)26(22)35-29/h3-11,15,19-20H,12H2,1-2H3
InChIKeyUYCOXVLSWJMAHE-UHFFFAOYSA-N
MW478.50 g/mol
LogP5.87
Rot. Bonds2

About 2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6-methyl-7-oxo-5,5a,6,9a-tetrahydroindeno[1,2-d]pyrimidine-8-carbonitrile

2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6-methyl-7-oxo-5,5a,6,9a-tetrahydroindeno[1,2-d]pyrimidine-8-carbonitrile (PubChem CID 153379822) has the molecular formula C29H20F2N4O and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6-methyl-7-oxo-5,5a,6,9a-tetrahydroindeno[1,2-d]pyrimidine-8-carbonitrile.

Molecular Properties

Compound Name2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6-methyl-7-oxo-5,5a,6,9a-tetrahydroindeno[1,2-d]pyrimidine-8-carbonitrile
PubChem CID153379822
Molecular FormulaC29H20F2N4O
Molecular Weight478.50 g/mol
Exact Mass478.16
IUPAC Name2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6-methyl-7-oxo-5,5a,6,9a-tetrahydroindeno[1,2-d]pyrimidine-8-carbonitrile
SMILESCc1cc(-c2nc(-c3ccccc3F)c3c(n2)C2C=C(C#N)C(=O)C(C)C2C3)c2cccc(F)c2n1
InChIInChI=1S/C29H20F2N4O/c1-14-10-21(17-7-5-9-24(31)27(17)33-14)29-34-25(18-6-3-4-8-23(18)30)22-12-19-15(2)28(36)16(13-32)11-20(19)26(22)35-29/h3-11,15,19-20H,12H2,1-2H3
InChIKeyUYCOXVLSWJMAHE-UHFFFAOYSA-N
XLogP5.87
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 142378320
4-(2-fluorophenyl)-7-methyl-8-oxo-2-(6-phenyl-3-pyridinyl)-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 153379772
4-(2-fluorophenyl)-7-methyl-2-[2-(methylsulfanylmethyl)-4-pyridinyl]-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 153379870
8-fluoro-2-methylquinoline-4-carbonitrile
CID 82448796
(6aR,7R,10aS)-4-(2-fluorophenyl)-2-[2-(hydroxymethyl)quinolin-4-yl]-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131742
(6aR,7R,11aR)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 135132003
ethane;7-methyl-8-oxo-4-phenyl-2-piperidin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 142378367
(6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 142378227
3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid
CID 135131951
4-benzyl-7-methyl-8-oxo-2-pyridin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 142378376
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502866
N-(9-cyano-7-methyl-8-oxo-4-phenyl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazolin-2-yl)cyclohexanecarboxamide
CID 142378089

Frequently Asked Questions

What is the IUPAC name of 2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6-methyl-7-oxo-5,5a,6,9a-tetrahydroindeno[1,2-d]pyrimidine-8-carbonitrile?
The IUPAC name of 2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6-methyl-7-oxo-5,5a,6,9a-tetrahydroindeno[1,2-d]pyrimidine-8-carbonitrile (CID 153379822) is 2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6-methyl-7-oxo-5,5a,6,9a-tetrahydroindeno[1,2-d]pyrimidine-8-carbonitrile.
What is the SMILES notation for 2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6-methyl-7-oxo-5,5a,6,9a-tetrahydroindeno[1,2-d]pyrimidine-8-carbonitrile?
The canonical SMILES for 2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6-methyl-7-oxo-5,5a,6,9a-tetrahydroindeno[1,2-d]pyrimidine-8-carbonitrile is Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)C2C=C(C#N)C(=O)C(C)C2C3)c2cccc(F)c2n1.
What is the InChIKey of 2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6-methyl-7-oxo-5,5a,6,9a-tetrahydroindeno[1,2-d]pyrimidine-8-carbonitrile?
The InChIKey is UYCOXVLSWJMAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F2N4O/c1-14-10-21(17-7-5-9-24(31)27(17)33-14)29-34-25(18-6-3-4-8-23(18)30)22-12-19-15(2)28(36)16(13-32)11-20(19)26(22)35-29/h3-11,15,19-20H,12H2,1-2H3.
What are the key properties of 2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6-methyl-7-oxo-5,5a,6,9a-tetrahydroindeno[1,2-d]pyrimidine-8-carbonitrile?
2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6-methyl-7-oxo-5,5a,6,9a-tetrahydroindeno[1,2-d]pyrimidine-8-carbonitrile has a molecular weight of 478.50 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6-methyl-7-oxo-5,5a,6,9a-tetrahydroindeno[1,2-d]pyrimidine-8-carbonitrile is sourced from PubChem (CID 153379822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).