benzyl 2-(4,4-difluoroazepan-1-yl)-4-methylquinoline-3-carboxylate

C24H24F2N2O2 — CID 169264201

IUPACbenzyl 2-(4,4-difluoroazepan-1-yl)-4-methylquinoline-3-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)c(N2CCCC(F)(F)CC2)nc2ccccc12
InChIInChI=1S/C24H24F2N2O2/c1-17-19-10-5-6-11-20(19)27-22(28-14-7-12-24(25,26)13-15-28)21(17)23(29)30-16-18-8-3-2-4-9-18/h2-6,8-11H,7,12-16H2,1H3
InChIKeyQAKHHVWWTMKNKQ-UHFFFAOYSA-N
MW410.46 g/mol
LogP5.53
Rot. Bonds4

About benzyl 2-(4,4-difluoroazepan-1-yl)-4-methylquinoline-3-carboxylate

benzyl 2-(4,4-difluoroazepan-1-yl)-4-methylquinoline-3-carboxylate (PubChem CID 169264201) has the molecular formula C24H24F2N2O2 and a molecular weight of 410.46 g/mol. Its IUPAC name is benzyl 2-(4,4-difluoroazepan-1-yl)-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(4,4-difluoroazepan-1-yl)-4-methylquinoline-3-carboxylate
PubChem CID169264201
Molecular FormulaC24H24F2N2O2
Molecular Weight410.46 g/mol
Exact Mass410.18
IUPAC Namebenzyl 2-(4,4-difluoroazepan-1-yl)-4-methylquinoline-3-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)c(N2CCCC(F)(F)CC2)nc2ccccc12
InChIInChI=1S/C24H24F2N2O2/c1-17-19-10-5-6-11-20(19)27-22(28-14-7-12-24(25,26)13-15-28)21(17)23(29)30-16-18-8-3-2-4-9-18/h2-6,8-11H,7,12-16H2,1H3
InChIKeyQAKHHVWWTMKNKQ-UHFFFAOYSA-N
XLogP5.53
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylate
CID 169264265
benzyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144423
2-(4,4-difluoroazepan-1-yl)-3-methylquinoline
CID 170369363
ethyl 4-methyl-2-(3-oxopiperazin-1-yl)quinoline-3-carboxylate
CID 133345218
methyl 2-(4,4-difluoroazepan-1-yl)-4,5-dimethylpyridine-3-carboxylate
CID 169124268
(4-methylphenyl)methyl 2-ethyl-4-methylquinoline-3-carboxylate
CID 7501789
ethyl 5-[(2R)-1-amino-1-oxopropan-2-yl]-2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 169250883
ethyl 2-[2-(furan-2-yl)morpholin-4-yl]-4-methylquinoline-3-carboxylate
CID 133347254
2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 169124374
(4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate
CID 8824958
benzyl 6,8-dimethyl-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 30333547
3-(4,4-difluoroazepan-1-yl)-5-methyl-N,6-diphenylpyridazine-4-carboxamide;methanethiol
CID 169124937

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4,4-difluoroazepan-1-yl)-4-methylquinoline-3-carboxylate?
The IUPAC name of benzyl 2-(4,4-difluoroazepan-1-yl)-4-methylquinoline-3-carboxylate (CID 169264201) is benzyl 2-(4,4-difluoroazepan-1-yl)-4-methylquinoline-3-carboxylate.
What is the SMILES notation for benzyl 2-(4,4-difluoroazepan-1-yl)-4-methylquinoline-3-carboxylate?
The canonical SMILES for benzyl 2-(4,4-difluoroazepan-1-yl)-4-methylquinoline-3-carboxylate is Cc1c(C(=O)OCc2ccccc2)c(N2CCCC(F)(F)CC2)nc2ccccc12.
What is the InChIKey of benzyl 2-(4,4-difluoroazepan-1-yl)-4-methylquinoline-3-carboxylate?
The InChIKey is QAKHHVWWTMKNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O2/c1-17-19-10-5-6-11-20(19)27-22(28-14-7-12-24(25,26)13-15-28)21(17)23(29)30-16-18-8-3-2-4-9-18/h2-6,8-11H,7,12-16H2,1H3.
What are the key properties of benzyl 2-(4,4-difluoroazepan-1-yl)-4-methylquinoline-3-carboxylate?
benzyl 2-(4,4-difluoroazepan-1-yl)-4-methylquinoline-3-carboxylate has a molecular weight of 410.46 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4,4-difluoroazepan-1-yl)-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 169264201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).