2-(2,4-difluorophenyl)-4-(2-methylpiperidine-1-carbonyl)isoquinolin-1-one

C22H20F2N2O2 — CID 23987235

IUPAC2-(2,4-difluorophenyl)-4-(2-methylpiperidine-1-carbonyl)isoquinolin-1-one
SMILESCC1CCCCN1C(=O)c1cn(-c2ccc(F)cc2F)c(=O)c2ccccc12
InChIInChI=1S/C22H20F2N2O2/c1-14-6-4-5-11-25(14)22(28)18-13-26(20-10-9-15(23)12-19(20)24)21(27)17-8-3-2-7-16(17)18/h2-3,7-10,12-14H,4-6,11H2,1H3
InChIKeyLQMZSBAAOIQMHE-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.28
Rot. Bonds2

About 2-(2,4-difluorophenyl)-4-(2-methylpiperidine-1-carbonyl)isoquinolin-1-one

2-(2,4-difluorophenyl)-4-(2-methylpiperidine-1-carbonyl)isoquinolin-1-one (PubChem CID 23987235) has the molecular formula C22H20F2N2O2 and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-4-(2-methylpiperidine-1-carbonyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-4-(2-methylpiperidine-1-carbonyl)isoquinolin-1-one
PubChem CID23987235
Molecular FormulaC22H20F2N2O2
Molecular Weight382.41 g/mol
Exact Mass382.15
IUPAC Name2-(2,4-difluorophenyl)-4-(2-methylpiperidine-1-carbonyl)isoquinolin-1-one
SMILESCC1CCCCN1C(=O)c1cn(-c2ccc(F)cc2F)c(=O)c2ccccc12
InChIInChI=1S/C22H20F2N2O2/c1-14-6-4-5-11-25(14)22(28)18-13-26(20-10-9-15(23)12-19(20)24)21(27)17-8-3-2-7-16(17)18/h2-3,7-10,12-14H,4-6,11H2,1H3
InChIKeyLQMZSBAAOIQMHE-UHFFFAOYSA-N
XLogP4.28
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,4-difluorophenyl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 2347956
2-(2,4-difluorophenyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-oxoisoquinoline-4-carboxamide
CID 98478101
2-(2,4-difluorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxoisoquinoline-4-carboxamide
CID 4625886
2-(2,4-difluorophenyl)-N-(4-ethylcyclohexyl)-1-oxoisoquinoline-4-carboxamide
CID 20970512
(4-fluoro-2-iodophenyl)-(2-methylazepan-1-yl)methanone
CID 113236236
[(2R)-2-methylpiperidin-1-yl]-naphthalen-1-ylmethanone
CID 13185578
(2-hydroxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 43186537
(2,4-difluorophenyl)-[2-(2-hydroxypropyl)piperidin-1-yl]methanone
CID 79549414
(5-bromonaphthalen-1-yl)-(2-methylpiperidin-1-yl)methanone
CID 50849833
(2,3-difluoro-5-methylphenyl)-(2-methylpiperidin-1-yl)methanone
CID 593303
N-(5-chloro-2-methoxyphenyl)-2-(2,4-difluorophenyl)-1-oxoisoquinoline-4-carboxamide
CID 4623063
benzo[f]quinolin-5-yl-(2-methylpiperidin-1-yl)methanone
CID 71895825

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-4-(2-methylpiperidine-1-carbonyl)isoquinolin-1-one?
The IUPAC name of 2-(2,4-difluorophenyl)-4-(2-methylpiperidine-1-carbonyl)isoquinolin-1-one (CID 23987235) is 2-(2,4-difluorophenyl)-4-(2-methylpiperidine-1-carbonyl)isoquinolin-1-one.
What is the SMILES notation for 2-(2,4-difluorophenyl)-4-(2-methylpiperidine-1-carbonyl)isoquinolin-1-one?
The canonical SMILES for 2-(2,4-difluorophenyl)-4-(2-methylpiperidine-1-carbonyl)isoquinolin-1-one is CC1CCCCN1C(=O)c1cn(-c2ccc(F)cc2F)c(=O)c2ccccc12.
What is the InChIKey of 2-(2,4-difluorophenyl)-4-(2-methylpiperidine-1-carbonyl)isoquinolin-1-one?
The InChIKey is LQMZSBAAOIQMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O2/c1-14-6-4-5-11-25(14)22(28)18-13-26(20-10-9-15(23)12-19(20)24)21(27)17-8-3-2-7-16(17)18/h2-3,7-10,12-14H,4-6,11H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-4-(2-methylpiperidine-1-carbonyl)isoquinolin-1-one?
2-(2,4-difluorophenyl)-4-(2-methylpiperidine-1-carbonyl)isoquinolin-1-one has a molecular weight of 382.41 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-4-(2-methylpiperidine-1-carbonyl)isoquinolin-1-one is sourced from PubChem (CID 23987235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).