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

C25H22FN3O — CID 59770143

IUPAC6-[(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
SMILESCC(C)n1c(=O)[nH]c2cc(/C=C3\c4ccc(F)cc4CCc4ncccc43)ccc21
InChIInChI=1S/C25H22FN3O/c1-15(2)29-24-10-5-16(13-23(24)28-25(29)30)12-21-19-8-7-18(26)14-17(19)6-9-22-20(21)4-3-11-27-22/h3-5,7-8,10-15H,6,9H2,1-2H3,(H,28,30)/b21-12+
InChIKeyWTODKXPBLMKBSB-CIAFOILYSA-N
MW399.47 g/mol
LogP5.13
Rot. Bonds2

About 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

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 (PubChem CID 59770143) has the molecular formula C25H22FN3O and a molecular weight of 399.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID59770143
Molecular FormulaC25H22FN3O
Molecular Weight399.47 g/mol
Exact Mass399.17
IUPAC Name6-[(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
SMILESCC(C)n1c(=O)[nH]c2cc(/C=C3\c4ccc(F)cc4CCc4ncccc43)ccc21
InChIInChI=1S/C25H22FN3O/c1-15(2)29-24-10-5-16(13-23(24)28-25(29)30)12-21-19-8-7-18(26)14-17(19)6-9-22-20(21)4-3-11-27-22/h3-5,7-8,10-15H,6,9H2,1-2H3,(H,28,30)/b21-12+
InChIKeyWTODKXPBLMKBSB-CIAFOILYSA-N
XLogP5.13
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.47
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1c(=O)[nH]c2cc(/C=C3\c4ccc(F)cc4CCc4ncccc43)ccc21.
What is the InChIKey of 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?
The InChIKey is WTODKXPBLMKBSB-CIAFOILYSA-N. The full InChI is InChI=1S/C25H22FN3O/c1-15(2)29-24-10-5-16(13-23(24)28-25(29)30)12-21-19-8-7-18(26)14-17(19)6-9-22-20(21)4-3-11-27-22/h3-5,7-8,10-15H,6,9H2,1-2H3,(H,28,30)/b21-12+.
What are the key properties of 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?
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 has a molecular weight of 399.47 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59770143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).