4-[[2-(cyclobutadienyl)benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one

C21H13F2N3O — CID 68914589

IUPAC4-[[2-(cyclobutadienyl)benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESO=c1cc(Cn2c(C3=CC=C3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1
InChIInChI=1S/C21H13F2N3O/c22-15-9-8-14-13(10-18(27)25-20(14)19(15)23)11-26-17-7-2-1-6-16(17)24-21(26)12-4-3-5-12/h1-10H,11H2,(H,25,27)
InChIKeySWLYELOCABXTMF-UHFFFAOYSA-N
MW361.35 g/mol
LogP4.16
Rot. Bonds3

About 4-[[2-(cyclobutadienyl)benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one

4-[[2-(cyclobutadienyl)benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one (PubChem CID 68914589) has the molecular formula C21H13F2N3O and a molecular weight of 361.35 g/mol. Its IUPAC name is 4-[[2-(cyclobutadienyl)benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[2-(cyclobutadienyl)benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one
PubChem CID68914589
Molecular FormulaC21H13F2N3O
Molecular Weight361.35 g/mol
Exact Mass361.10
IUPAC Name4-[[2-(cyclobutadienyl)benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESO=c1cc(Cn2c(C3=CC=C3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1
InChIInChI=1S/C21H13F2N3O/c22-15-9-8-14-13(10-18(27)25-20(14)19(15)23)11-26-17-7-2-1-6-16(17)24-21(26)12-4-3-5-12/h1-10H,11H2,(H,25,27)
InChIKeySWLYELOCABXTMF-UHFFFAOYSA-N
XLogP4.16
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclobutadienyl)benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one?
The IUPAC name of 4-[[2-(cyclobutadienyl)benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one (CID 68914589) is 4-[[2-(cyclobutadienyl)benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one.
What is the SMILES notation for 4-[[2-(cyclobutadienyl)benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one?
The canonical SMILES for 4-[[2-(cyclobutadienyl)benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one is O=c1cc(Cn2c(C3=CC=C3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1.
What is the InChIKey of 4-[[2-(cyclobutadienyl)benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one?
The InChIKey is SWLYELOCABXTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N3O/c22-15-9-8-14-13(10-18(27)25-20(14)19(15)23)11-26-17-7-2-1-6-16(17)24-21(26)12-4-3-5-12/h1-10H,11H2,(H,25,27).
What are the key properties of 4-[[2-(cyclobutadienyl)benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one?
4-[[2-(cyclobutadienyl)benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one has a molecular weight of 361.35 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclobutadienyl)benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one is sourced from PubChem (CID 68914589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).