2-(4,4-difluoroazepan-1-yl)-6,7-dimethoxyquinoline-3-carboxylic acid

C18H20F2N2O4 — CID 169264563

IUPAC2-(4,4-difluoroazepan-1-yl)-6,7-dimethoxyquinoline-3-carboxylic acid
SMILESCOc1cc2cc(C(=O)O)c(N3CCCC(F)(F)CC3)nc2cc1OC
InChIInChI=1S/C18H20F2N2O4/c1-25-14-9-11-8-12(17(23)24)16(21-13(11)10-15(14)26-2)22-6-3-4-18(19,20)5-7-22/h8-10H,3-7H2,1-2H3,(H,23,24)
InChIKeySTZGYULIZUGYHJ-UHFFFAOYSA-N
MW366.36 g/mol
LogP3.58
Rot. Bonds4

About 2-(4,4-difluoroazepan-1-yl)-6,7-dimethoxyquinoline-3-carboxylic acid

2-(4,4-difluoroazepan-1-yl)-6,7-dimethoxyquinoline-3-carboxylic acid (PubChem CID 169264563) has the molecular formula C18H20F2N2O4 and a molecular weight of 366.36 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-6,7-dimethoxyquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-6,7-dimethoxyquinoline-3-carboxylic acid
PubChem CID169264563
Molecular FormulaC18H20F2N2O4
Molecular Weight366.36 g/mol
Exact Mass366.14
IUPAC Name2-(4,4-difluoroazepan-1-yl)-6,7-dimethoxyquinoline-3-carboxylic acid
SMILESCOc1cc2cc(C(=O)O)c(N3CCCC(F)(F)CC3)nc2cc1OC
InChIInChI=1S/C18H20F2N2O4/c1-25-14-9-11-8-12(17(23)24)16(21-13(11)10-15(14)26-2)22-6-3-4-18(19,20)5-7-22/h8-10H,3-7H2,1-2H3,(H,23,24)
InChIKeySTZGYULIZUGYHJ-UHFFFAOYSA-N
XLogP3.58
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline
CID 170368069
6,7-dichloro-3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylic acid
CID 169264551
ethyl 2-(4,4-difluoroazepan-1-yl)-1,7-naphthyridine-3-carboxylate
CID 169263973
methyl 3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylate
CID 169264265
2,4-bis(4,4-difluoropiperidin-1-yl)-6,7-dimethoxyquinazoline
CID 147825530
2-(4,4-difluoroazepan-1-yl)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide
CID 169264344
2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide
CID 177101555
methyl 6-cyclobutyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate
CID 146525996
2-(4,4-difluoroazepan-1-yl)-6,7-difluoro-N-(6-oxo-1H-pyridazin-4-yl)quinoline-3-carboxamide
CID 177101520
2-[[2-(4,4-difluoroazepan-1-yl)-7-fluoroquinoline-3-carbonyl]amino]-1,3-thiazole-4-carboxylic acid
CID 169264144
2-(3,4-dimethoxyphenyl)-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
CID 53214897
5-cyano-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carboxamide
CID 146525962

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-6,7-dimethoxyquinoline-3-carboxylic acid?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-6,7-dimethoxyquinoline-3-carboxylic acid (CID 169264563) is 2-(4,4-difluoroazepan-1-yl)-6,7-dimethoxyquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-6,7-dimethoxyquinoline-3-carboxylic acid?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-6,7-dimethoxyquinoline-3-carboxylic acid is COc1cc2cc(C(=O)O)c(N3CCCC(F)(F)CC3)nc2cc1OC.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-6,7-dimethoxyquinoline-3-carboxylic acid?
The InChIKey is STZGYULIZUGYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O4/c1-25-14-9-11-8-12(17(23)24)16(21-13(11)10-15(14)26-2)22-6-3-4-18(19,20)5-7-22/h8-10H,3-7H2,1-2H3,(H,23,24).
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-6,7-dimethoxyquinoline-3-carboxylic acid?
2-(4,4-difluoroazepan-1-yl)-6,7-dimethoxyquinoline-3-carboxylic acid has a molecular weight of 366.36 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroazepan-1-yl)-6,7-dimethoxyquinoline-3-carboxylic acid is sourced from PubChem (CID 169264563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).