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

C28H21FN4O — CID 153375634

IUPAC3-(3-fluorophenyl)-6-methyl-7-oxo-2-quinolin-5-yl-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2c3nc(-c4cccc5ncccc45)n(-c4cccc(F)c4)c3CCC12
InChIInChI=1S/C28H21FN4O/c1-16-20-10-11-25-26(23(20)13-17(15-30)27(16)34)32-28(33(25)19-6-2-5-18(29)14-19)22-7-3-9-24-21(22)8-4-12-31-24/h2-9,12-14,16,20,23H,10-11H2,1H3
InChIKeyXNZLOVABMQLHDV-UHFFFAOYSA-N
MW448.50 g/mol
LogP5.54
Rot. Bonds2

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

3-(3-fluorophenyl)-6-methyl-7-oxo-2-quinolin-5-yl-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile (PubChem CID 153375634) has the molecular formula C28H21FN4O and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-6-methyl-7-oxo-2-quinolin-5-yl-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name3-(3-fluorophenyl)-6-methyl-7-oxo-2-quinolin-5-yl-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile
PubChem CID153375634
Molecular FormulaC28H21FN4O
Molecular Weight448.50 g/mol
Exact Mass448.17
IUPAC Name3-(3-fluorophenyl)-6-methyl-7-oxo-2-quinolin-5-yl-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2c3nc(-c4cccc5ncccc45)n(-c4cccc(F)c4)c3CCC12
InChIInChI=1S/C28H21FN4O/c1-16-20-10-11-25-26(23(20)13-17(15-30)27(16)34)32-28(33(25)19-6-2-5-18(29)14-19)22-7-3-9-24-21(22)8-4-12-31-24/h2-9,12-14,16,20,23H,10-11H2,1H3
InChIKeyXNZLOVABMQLHDV-UHFFFAOYSA-N
XLogP5.54
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 135131274
(5aR,6R,9aS)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-4-yl-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile
CID 135131546
(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
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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-6-methyl-7-oxo-2-quinolin-5-yl-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of 3-(3-fluorophenyl)-6-methyl-7-oxo-2-quinolin-5-yl-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile (CID 153375634) is 3-(3-fluorophenyl)-6-methyl-7-oxo-2-quinolin-5-yl-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-quinolin-5-yl-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for 3-(3-fluorophenyl)-6-methyl-7-oxo-2-quinolin-5-yl-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile is CC1C(=O)C(C#N)=CC2c3nc(-c4cccc5ncccc45)n(-c4cccc(F)c4)c3CCC12.
What is the InChIKey of 3-(3-fluorophenyl)-6-methyl-7-oxo-2-quinolin-5-yl-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile?
The InChIKey is XNZLOVABMQLHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN4O/c1-16-20-10-11-25-26(23(20)13-17(15-30)27(16)34)32-28(33(25)19-6-2-5-18(29)14-19)22-7-3-9-24-21(22)8-4-12-31-24/h2-9,12-14,16,20,23H,10-11H2,1H3.
What are the key properties of 3-(3-fluorophenyl)-6-methyl-7-oxo-2-quinolin-5-yl-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile?
3-(3-fluorophenyl)-6-methyl-7-oxo-2-quinolin-5-yl-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile has a molecular weight of 448.50 g/mol, XLogP of 5.54, 2 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-quinolin-5-yl-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 153375634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).