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

C21H17F2N3O — CID 59740628

IUPAC4-[[2-[(Z)-but-2-en-2-yl]benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESC/C=C(/C)c1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIInChI=1S/C21H17F2N3O/c1-3-12(2)21-24-16-6-4-5-7-17(16)26(21)11-13-10-18(27)25-20-14(13)8-9-15(22)19(20)23/h3-10H,11H2,1-2H3,(H,25,27)/b12-3-
InChIKeyIDSCQWSYGTVCTN-BASWHVEKSA-N
MW365.38 g/mol
LogP4.63
Rot. Bonds3

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

4-[[2-[(Z)-but-2-en-2-yl]benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one (PubChem CID 59740628) has the molecular formula C21H17F2N3O and a molecular weight of 365.38 g/mol. Its IUPAC name is 4-[[2-[(Z)-but-2-en-2-yl]benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[2-[(Z)-but-2-en-2-yl]benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one
PubChem CID59740628
Molecular FormulaC21H17F2N3O
Molecular Weight365.38 g/mol
Exact Mass365.13
IUPAC Name4-[[2-[(Z)-but-2-en-2-yl]benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESC/C=C(/C)c1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIInChI=1S/C21H17F2N3O/c1-3-12(2)21-24-16-6-4-5-7-17(16)26(21)11-13-10-18(27)25-20-14(13)8-9-15(22)19(20)23/h3-10H,11H2,1-2H3,(H,25,27)/b12-3-
InChIKeyIDSCQWSYGTVCTN-BASWHVEKSA-N
XLogP4.63
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(Z)-but-2-en-2-yl]benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one?
The IUPAC name of 4-[[2-[(Z)-but-2-en-2-yl]benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one (CID 59740628) is 4-[[2-[(Z)-but-2-en-2-yl]benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one.
What is the SMILES notation for 4-[[2-[(Z)-but-2-en-2-yl]benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one?
The canonical SMILES for 4-[[2-[(Z)-but-2-en-2-yl]benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one is C/C=C(/C)c1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12.
What is the InChIKey of 4-[[2-[(Z)-but-2-en-2-yl]benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one?
The InChIKey is IDSCQWSYGTVCTN-BASWHVEKSA-N. The full InChI is InChI=1S/C21H17F2N3O/c1-3-12(2)21-24-16-6-4-5-7-17(16)26(21)11-13-10-18(27)25-20-14(13)8-9-15(22)19(20)23/h3-10H,11H2,1-2H3,(H,25,27)/b12-3-.
What are the key properties of 4-[[2-[(Z)-but-2-en-2-yl]benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one?
4-[[2-[(Z)-but-2-en-2-yl]benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one has a molecular weight of 365.38 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(Z)-but-2-en-2-yl]benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one is sourced from PubChem (CID 59740628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).