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

C25H20FN3O — CID 72557070

IUPAC3-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
SMILESO=c1[nH]c2cc(C=C3c4ccc(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)
InChIKeyGZEUWJDTYRZCLV-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.89
Rot. Bonds2

About 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

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 (PubChem CID 72557070) has the molecular formula C25H20FN3O and a molecular weight of 397.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID72557070
Molecular FormulaC25H20FN3O
Molecular Weight397.45 g/mol
Exact Mass397.16
IUPAC Name3-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
SMILESO=c1[nH]c2cc(C=C3c4ccc(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)
InChIKeyGZEUWJDTYRZCLV-UHFFFAOYSA-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'}

Analyze 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 with MolForge

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Related Compounds

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1,3-diethyl-5-[2-(3-methylphenyl)pyridin-3-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23647076
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CID 10025272
1-(2-{4-[3-(4-Fluoro-phenyl)-5-methyl-indol-1-yl]-piperidin-1-yl}-ethyl)-1,3-dimethyl-urea
CID 10047887
3-(2-{4-[3-(4-Fluoro-phenyl)-5-methyl-indol-1-yl]-piperidin-1-yl}-ethyl)-1,1-dimethyl-urea
CID 10093723
1-(2-{4-[1-(4-Fluoro-phenyl)-6-methyl-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-3-isopropyl-urea
CID 10365753
1-Cycloheptyl-1-[(4-pyridin-2-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea
CID 10623553
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CID 10852828
N-(tert-butyl)-1-(2-fluorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide
CID 5064844
3-{[4-(2,3-dihydro-1H-isoindol-2-yl)-3-fluorophenyl]methyl}-1-(3-methylisoquinolin-5-yl)urea
CID 16748248
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1[nH]c2cc(C=C3c4ccc(F)cc4CCc4ncccc43)ccc2n1C1CC1.
What is the InChIKey of 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?
The InChIKey is GZEUWJDTYRZCLV-UHFFFAOYSA-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).
What are the key properties of 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?
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 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-[(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 72557070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).