4-[(3-chloro-N-(1,4-dimethylimidazol-2-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one

C21H17ClF2N4O — CID 68891328

IUPAC4-[(3-chloro-N-(1,4-dimethylimidazol-2-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESCc1cn(C)c(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)n1
InChIInChI=1S/C21H17ClF2N4O/c1-12-10-27(2)21(25-12)28(15-5-3-4-14(22)9-15)11-13-8-18(29)26-20-16(13)6-7-17(23)19(20)24/h3-10H,11H2,1-2H3,(H,26,29)
InChIKeyNVNCPRRRIVXPQB-UHFFFAOYSA-N
MW414.84 g/mol
LogP4.84
Rot. Bonds4

About 4-[(3-chloro-N-(1,4-dimethylimidazol-2-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one

4-[(3-chloro-N-(1,4-dimethylimidazol-2-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one (PubChem CID 68891328) has the molecular formula C21H17ClF2N4O and a molecular weight of 414.84 g/mol. Its IUPAC name is 4-[(3-chloro-N-(1,4-dimethylimidazol-2-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[(3-chloro-N-(1,4-dimethylimidazol-2-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one
PubChem CID68891328
Molecular FormulaC21H17ClF2N4O
Molecular Weight414.84 g/mol
Exact Mass414.11
IUPAC Name4-[(3-chloro-N-(1,4-dimethylimidazol-2-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESCc1cn(C)c(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)n1
InChIInChI=1S/C21H17ClF2N4O/c1-12-10-27(2)21(25-12)28(15-5-3-4-14(22)9-15)11-13-8-18(29)26-20-16(13)6-7-17(23)19(20)24/h3-10H,11H2,1-2H3,(H,26,29)
InChIKeyNVNCPRRRIVXPQB-UHFFFAOYSA-N
XLogP4.84
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-N-(1,4-dimethylimidazol-2-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The IUPAC name of 4-[(3-chloro-N-(1,4-dimethylimidazol-2-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one (CID 68891328) is 4-[(3-chloro-N-(1,4-dimethylimidazol-2-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one.
What is the SMILES notation for 4-[(3-chloro-N-(1,4-dimethylimidazol-2-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The canonical SMILES for 4-[(3-chloro-N-(1,4-dimethylimidazol-2-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one is Cc1cn(C)c(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)n1.
What is the InChIKey of 4-[(3-chloro-N-(1,4-dimethylimidazol-2-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The InChIKey is NVNCPRRRIVXPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O/c1-12-10-27(2)21(25-12)28(15-5-3-4-14(22)9-15)11-13-8-18(29)26-20-16(13)6-7-17(23)19(20)24/h3-10H,11H2,1-2H3,(H,26,29).
What are the key properties of 4-[(3-chloro-N-(1,4-dimethylimidazol-2-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
4-[(3-chloro-N-(1,4-dimethylimidazol-2-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one has a molecular weight of 414.84 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-N-(1,4-dimethylimidazol-2-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one is sourced from PubChem (CID 68891328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).