2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline

C18H19F3N2 — CID 170368069

IUPAC2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline
SMILESC=C(C)c1cc2ccc(F)cc2nc1N1CCCC(F)(F)CC1
InChIInChI=1S/C18H19F3N2/c1-12(2)15-10-13-4-5-14(19)11-16(13)22-17(15)23-8-3-6-18(20,21)7-9-23/h4-5,10-11H,1,3,6-9H2,2H3
InChIKeyZDNCOGLCVPXUNG-UHFFFAOYSA-N
MW320.36 g/mol
LogP5.03
Rot. Bonds2

About 2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline

2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline (PubChem CID 170368069) has the molecular formula C18H19F3N2 and a molecular weight of 320.36 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline
PubChem CID170368069
Molecular FormulaC18H19F3N2
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline
SMILESC=C(C)c1cc2ccc(F)cc2nc1N1CCCC(F)(F)CC1
InChIInChI=1S/C18H19F3N2/c1-12(2)15-10-13-4-5-14(19)11-16(13)22-17(15)23-8-3-6-18(20,21)7-9-23/h4-5,10-11H,1,3,6-9H2,2H3
InChIKeyZDNCOGLCVPXUNG-UHFFFAOYSA-N
XLogP5.03
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.36
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(4,4-difluoroazepan-1-yl)-7-fluoroquinoline-3-carbonyl]amino]-1,3-thiazole-4-carboxylic acid
CID 169264144
2-(4,4-difluoroazepan-1-yl)-6,7-dimethoxyquinoline-3-carboxylic acid
CID 169264563
2-(4,4-difluoroazepan-1-yl)-3-methylquinoline
CID 170369363
ethyl 2-(4,4-difluoroazepan-1-yl)-1,7-naphthyridine-3-carboxylate
CID 169263973
6,7-dichloro-3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylic acid
CID 169264551
2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide
CID 169264444
2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide
CID 169264512
2-(4,4-difluoroazepan-1-yl)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide
CID 169264344
2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide
CID 169263976
methyl 3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylate
CID 169264265
2-(4,4-difluoroazepan-1-yl)-6,7-difluoro-N-(6-oxo-1H-pyridazin-4-yl)quinoline-3-carboxamide
CID 177101520
S-[3-[1-[6-chloro-2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]ethenylamino]phenyl]thiohydroxylamine
CID 169264086

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline (CID 170368069) is 2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline is C=C(C)c1cc2ccc(F)cc2nc1N1CCCC(F)(F)CC1.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline?
The InChIKey is ZDNCOGLCVPXUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2/c1-12(2)15-10-13-4-5-14(19)11-16(13)22-17(15)23-8-3-6-18(20,21)7-9-23/h4-5,10-11H,1,3,6-9H2,2H3.
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline?
2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline has a molecular weight of 320.36 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline is sourced from PubChem (CID 170368069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).