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

C25H20FN3O — CID 59770461

IUPAC3-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
SMILESO=c1[nH]c2cc(/C=C3\c4ccc(F)cc4CCc4ncccc43)ccc2n1C1CC1
InChIInChI=1S/C25H20FN3O/c26-17-5-8-19-16(14-17)4-9-22-20(2-1-11-27-22)21(19)12-15-3-10-24-23(13-15)28-25(30)29(24)18-6-7-18/h1-3,5,8,10-14,18H,4,6-7,9H2,(H,28,30)/b21-12+
InChIKeyGZEUWJDTYRZCLV-CIAFOILYSA-N
MW397.45 g/mol
LogP4.89
Rot. Bonds2

About 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

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 (PubChem CID 59770461) has the molecular formula C25H20FN3O and a molecular weight of 397.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID59770461
Molecular FormulaC25H20FN3O
Molecular Weight397.45 g/mol
Exact Mass397.16
IUPAC Name3-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
SMILESO=c1[nH]c2cc(/C=C3\c4ccc(F)cc4CCc4ncccc43)ccc2n1C1CC1
InChIInChI=1S/C25H20FN3O/c26-17-5-8-19-16(14-17)4-9-22-20(2-1-11-27-22)21(19)12-15-3-10-24-23(13-15)28-25(30)29(24)18-6-7-18/h1-3,5,8,10-14,18H,4,6-7,9H2,(H,28,30)/b21-12+
InChIKeyGZEUWJDTYRZCLV-CIAFOILYSA-N
XLogP4.89
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1[nH]c2cc(/C=C3\c4ccc(F)cc4CCc4ncccc43)ccc2n1C1CC1.
What is the InChIKey of 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?
The InChIKey is GZEUWJDTYRZCLV-CIAFOILYSA-N. The full InChI is InChI=1S/C25H20FN3O/c26-17-5-8-19-16(14-17)4-9-22-20(2-1-11-27-22)21(19)12-15-3-10-24-23(13-15)28-25(30)29(24)18-6-7-18/h1-3,5,8,10-14,18H,4,6-7,9H2,(H,28,30)/b21-12+.
What are the key properties of 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?
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 has a molecular weight of 397.45 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59770461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).