(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

C29H23FN4O — CID 147703939

IUPAC(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cccc5ncccc45)n(-c4cccc(F)c4)c3CC[C@H]12
InChIInChI=1S/C29H23FN4O/c1-17-23-11-12-25-27(29(23,2)15-18(16-31)26(17)35)33-28(34(25)20-7-3-6-19(30)14-20)22-8-4-10-24-21(22)9-5-13-32-24/h3-10,13-15,17,23H,11-12H2,1-2H3/t17-,23-,29-/m1/s1
InChIKeyGTKCSRYCJZDAJB-QZZDXIJXSA-N
MW462.53 g/mol
LogP5.72
Rot. Bonds2

About (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 147703939) has the molecular formula C29H23FN4O and a molecular weight of 462.53 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID147703939
Molecular FormulaC29H23FN4O
Molecular Weight462.53 g/mol
Exact Mass462.19
IUPAC Name(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cccc5ncccc45)n(-c4cccc(F)c4)c3CC[C@H]12
InChIInChI=1S/C29H23FN4O/c1-17-23-11-12-25-27(29(23,2)15-18(16-31)26(17)35)33-28(34(25)20-7-3-6-19(30)14-20)22-8-4-10-24-21(22)9-5-13-32-24/h3-10,13-15,17,23H,11-12H2,1-2H3/t17-,23-,29-/m1/s1
InChIKeyGTKCSRYCJZDAJB-QZZDXIJXSA-N
XLogP5.72
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 147703939) is (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cccc5ncccc45)n(-c4cccc(F)c4)c3CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is GTKCSRYCJZDAJB-QZZDXIJXSA-N. The full InChI is InChI=1S/C29H23FN4O/c1-17-23-11-12-25-27(29(23,2)15-18(16-31)26(17)35)33-28(34(25)20-7-3-6-19(30)14-20)22-8-4-10-24-21(22)9-5-13-32-24/h3-10,13-15,17,23H,11-12H2,1-2H3/t17-,23-,29-/m1/s1.
What are the key properties of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 462.53 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 147703939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).