6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide

C20H24ClFN2O2 — CID 145475288

IUPAC6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide
SMILESCC(C)n1ccc2c(C(=O)NCC3CCC(F)CC3)c(Cl)ccc2c1=O
InChIInChI=1S/C20H24ClFN2O2/c1-12(2)24-10-9-15-16(20(24)26)7-8-17(21)18(15)19(25)23-11-13-3-5-14(22)6-4-13/h7-10,12-14H,3-6,11H2,1-2H3,(H,23,25)
InChIKeyDXLYIRPKWKEQLG-UHFFFAOYSA-N
MW378.88 g/mol
LogP4.49
Rot. Bonds4

About 6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide

6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide (PubChem CID 145475288) has the molecular formula C20H24ClFN2O2 and a molecular weight of 378.88 g/mol. Its IUPAC name is 6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide
PubChem CID145475288
Molecular FormulaC20H24ClFN2O2
Molecular Weight378.88 g/mol
Exact Mass378.15
IUPAC Name6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide
SMILESCC(C)n1ccc2c(C(=O)NCC3CCC(F)CC3)c(Cl)ccc2c1=O
InChIInChI=1S/C20H24ClFN2O2/c1-12(2)24-10-9-15-16(20(24)26)7-8-17(21)18(15)19(25)23-11-13-3-5-14(22)6-4-13/h7-10,12-14H,3-6,11H2,1-2H3,(H,23,25)
InChIKeyDXLYIRPKWKEQLG-UHFFFAOYSA-N
XLogP4.49
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-1-aminopropan-2-yl]-6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-oxoisoquinoline-5-carboxamide
CID 70283788
2-[(2S)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide
CID 24804718
2-[(2R)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide
CID 24804717
2-chloro-N-[(4-chlorocyclohexyl)methyl]-6-fluorobenzamide
CID 114147976
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxocyclopentyl)quinoline-5-carboxamide
CID 118569626
2-(2H-azet-1-yl)-6-chloro-N-(cyclohexylmethyl)quinoline-5-carboxamide
CID 141107223
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]quinoline-5-carboxamide
CID 118566547
6-chloro-2-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide
CID 144973451
4-bromo-N-[(4-ethylcyclohexyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 63525824
2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-sulfanylbenzamide
CID 107027247
2-chloro-N-[(3-chlorocyclopentyl)methyl]-6-fluorobenzamide
CID 114147100
5-amino-2-chloro-N-(cyclohexylmethyl)benzamide
CID 43371364

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide (CID 145475288) is 6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide is CC(C)n1ccc2c(C(=O)NCC3CCC(F)CC3)c(Cl)ccc2c1=O.
What is the InChIKey of 6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide?
The InChIKey is DXLYIRPKWKEQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2O2/c1-12(2)24-10-9-15-16(20(24)26)7-8-17(21)18(15)19(25)23-11-13-3-5-14(22)6-4-13/h7-10,12-14H,3-6,11H2,1-2H3,(H,23,25).
What are the key properties of 6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide?
6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide has a molecular weight of 378.88 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide is sourced from PubChem (CID 145475288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).