3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile

C30H23FN4O — CID 153375636

IUPAC3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2c3nc(-c4cccc(-c5ccncc5)c4)n(-c4cccc(F)c4)c3CCC12
InChIInChI=1S/C30H23FN4O/c1-18-25-8-9-27-28(26(25)15-22(17-32)29(18)36)34-30(35(27)24-7-3-6-23(31)16-24)21-5-2-4-20(14-21)19-10-12-33-13-11-19/h2-7,10-16,18,25-26H,8-9H2,1H3
InChIKeyIMNGJXQMLBDKSN-UHFFFAOYSA-N
MW474.54 g/mol
LogP6.06
Rot. Bonds3

About 3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile

3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile (PubChem CID 153375636) has the molecular formula C30H23FN4O and a molecular weight of 474.54 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile
PubChem CID153375636
Molecular FormulaC30H23FN4O
Molecular Weight474.54 g/mol
Exact Mass474.19
IUPAC Name3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2c3nc(-c4cccc(-c5ccncc5)c4)n(-c4cccc(F)c4)c3CCC12
InChIInChI=1S/C30H23FN4O/c1-18-25-8-9-27-28(26(25)15-22(17-32)29(18)36)34-30(35(27)24-7-3-6-23(31)16-24)21-5-2-4-20(14-21)19-10-12-33-13-11-19/h2-7,10-16,18,25-26H,8-9H2,1H3
InChIKeyIMNGJXQMLBDKSN-UHFFFAOYSA-N
XLogP6.06
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6aR,7R,10aS)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131200
(6aS,10aR)-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 135131274
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131593
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135132052
(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 142378233
(6aR,7R,10aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502849
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(3-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502872
1-[4-[1-(4-Fluorophenyl)-2-methylimidazo[4,5-c]quinolin-8-yl]phenyl]ethanone
CID 168270837
3-(3-cyano-5-imidazo[1,2-a]pyrazin-3-ylphenyl)-4-ethyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155565938
(6aR,7R,10aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 156018128
1-[3-[2-[(2-Fluorophenyl)methylamino]-1-methylimidazo[4,5-c]pyridin-6-yl]phenyl]ethanone
CID 117769584
1-[3-[6-(3-Fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]phenyl]ethanone
CID 117769649

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of 3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile (CID 153375636) is 3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for 3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for 3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile is CC1C(=O)C(C#N)=CC2c3nc(-c4cccc(-c5ccncc5)c4)n(-c4cccc(F)c4)c3CCC12.
What is the InChIKey of 3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile?
The InChIKey is IMNGJXQMLBDKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN4O/c1-18-25-8-9-27-28(26(25)15-22(17-32)29(18)36)34-30(35(27)24-7-3-6-23(31)16-24)21-5-2-4-20(14-21)19-10-12-33-13-11-19/h2-7,10-16,18,25-26H,8-9H2,1H3.
What are the key properties of 3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile?
3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile has a molecular weight of 474.54 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 153375636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).