(2E)-13-fluoro-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylidene]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonitrile

C23H15FN4O — CID 59770139

IUPAC(2E)-13-fluoro-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylidene]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonitrile
SMILESN#Cc1ccc2c(n1)CCc1cc(F)ccc1/C2=C\c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C23H15FN4O/c24-15-3-5-17-14(11-15)2-8-20-18(6-4-16(12-25)26-20)19(17)9-13-1-7-21-22(10-13)28-23(29)27-21/h1,3-7,9-11H,2,8H2,(H2,27,28,29)/b19-9+
InChIKeyOANZOBQGKKGLGS-DJKKODMXSA-N
MW382.40 g/mol
LogP3.95
Rot. Bonds1

About (2E)-13-fluoro-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylidene]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonitrile

(2E)-13-fluoro-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylidene]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonitrile (PubChem CID 59770139) has the molecular formula C23H15FN4O and a molecular weight of 382.40 g/mol. Its IUPAC name is (2E)-13-fluoro-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylidene]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonitrile.

Molecular Properties

Compound Name(2E)-13-fluoro-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylidene]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonitrile
PubChem CID59770139
Molecular FormulaC23H15FN4O
Molecular Weight382.40 g/mol
Exact Mass382.12
IUPAC Name(2E)-13-fluoro-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylidene]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonitrile
SMILESN#Cc1ccc2c(n1)CCc1cc(F)ccc1/C2=C\c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C23H15FN4O/c24-15-3-5-17-14(11-15)2-8-20-18(6-4-16(12-25)26-20)19(17)9-13-1-7-21-22(10-13)28-23(29)27-21/h1,3-7,9-11H,2,8H2,(H2,27,28,29)/b19-9+
InChIKeyOANZOBQGKKGLGS-DJKKODMXSA-N
XLogP3.95
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (2E)-13-fluoro-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylidene]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonitrile with MolForge

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Related Compounds

4-[2-Oxo-3-(pyridin-2-ylmethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 70680991
4-[2-Oxo-3-(pyridin-3-ylmethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 70691513
N-[2-amino-5-(4-fluoro-2-methylphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 124186517
(E)-5-(8-Fluoro-10,11-dihydro-benzo[4,5]cyclohepta[1,2-b]pyridin-5-ylidenemethyl)-1,3-dihydro-benzoimidazol-2-one
CID 10473520
6-[(E)-(13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]-3-propan-2-yl-1H-benzimidazol-2-one
CID 59770143
5-[(Z)-(13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one
CID 59770390
3-cyclopropyl-6-[(E)-(13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]-1H-benzimidazol-2-one
CID 59770461
5-[(13-Fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one
CID 68888099
6-[(13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]-3-propan-2-yl-1H-benzimidazol-2-one
CID 72557004
3-cyclopropyl-6-[(13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]-1H-benzimidazol-2-one
CID 72557070
N-(2-amino-5-pyridin-4-ylphenyl)-4-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 89157827
N-[2-amino-5-(4-fluorophenyl)phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 89183213

Frequently Asked Questions

What is the IUPAC name of (2E)-13-fluoro-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylidene]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonitrile?
The IUPAC name of (2E)-13-fluoro-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylidene]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonitrile (CID 59770139) is (2E)-13-fluoro-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylidene]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonitrile.
What is the SMILES notation for (2E)-13-fluoro-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylidene]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonitrile?
The canonical SMILES for (2E)-13-fluoro-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylidene]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonitrile is N#Cc1ccc2c(n1)CCc1cc(F)ccc1/C2=C\c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of (2E)-13-fluoro-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylidene]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonitrile?
The InChIKey is OANZOBQGKKGLGS-DJKKODMXSA-N. The full InChI is InChI=1S/C23H15FN4O/c24-15-3-5-17-14(11-15)2-8-20-18(6-4-16(12-25)26-20)19(17)9-13-1-7-21-22(10-13)28-23(29)27-21/h1,3-7,9-11H,2,8H2,(H2,27,28,29)/b19-9+.
What are the key properties of (2E)-13-fluoro-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylidene]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonitrile?
(2E)-13-fluoro-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylidene]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonitrile has a molecular weight of 382.40 g/mol, XLogP of 3.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-13-fluoro-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylidene]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonitrile is sourced from PubChem (CID 59770139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).