2-[(2R)-1-aminopropan-2-yl]-6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-oxoisoquinoline-5-carboxamide

C20H24ClF2N3O2 — CID 70283788

IUPAC2-[(2R)-1-aminopropan-2-yl]-6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-oxoisoquinoline-5-carboxamide
SMILESC[C@H](CN)n1ccc2c(C(=O)NCC3CCC(F)(F)CC3)c(Cl)ccc2c1=O
InChIInChI=1S/C20H24ClF2N3O2/c1-12(10-24)26-9-6-14-15(19(26)28)2-3-16(21)17(14)18(27)25-11-13-4-7-20(22,23)8-5-13/h2-3,6,9,12-13H,4-5,7-8,10-11,24H2,1H3,(H,25,27)/t12-/m1/s1
InChIKeyZWULOVANWDAEBJ-GFCCVEGCSA-N
MW411.88 g/mol
LogP3.73
Rot. Bonds5

About 2-[(2R)-1-aminopropan-2-yl]-6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-oxoisoquinoline-5-carboxamide

2-[(2R)-1-aminopropan-2-yl]-6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-oxoisoquinoline-5-carboxamide (PubChem CID 70283788) has the molecular formula C20H24ClF2N3O2 and a molecular weight of 411.88 g/mol. Its IUPAC name is 2-[(2R)-1-aminopropan-2-yl]-6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-oxoisoquinoline-5-carboxamide.

Molecular Properties

Compound Name2-[(2R)-1-aminopropan-2-yl]-6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-oxoisoquinoline-5-carboxamide
PubChem CID70283788
Molecular FormulaC20H24ClF2N3O2
Molecular Weight411.88 g/mol
Exact Mass411.15
IUPAC Name2-[(2R)-1-aminopropan-2-yl]-6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-oxoisoquinoline-5-carboxamide
SMILESC[C@H](CN)n1ccc2c(C(=O)NCC3CCC(F)(F)CC3)c(Cl)ccc2c1=O
InChIInChI=1S/C20H24ClF2N3O2/c1-12(10-24)26-9-6-14-15(19(26)28)2-3-16(21)17(14)18(27)25-11-13-4-7-20(22,23)8-5-13/h2-3,6,9,12-13H,4-5,7-8,10-11,24H2,1H3,(H,25,27)/t12-/m1/s1
InChIKeyZWULOVANWDAEBJ-GFCCVEGCSA-N
XLogP3.73
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.88
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2R)-1-aminopropan-2-yl]-6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-oxoisoquinoline-5-carboxamide with MolForge

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Related Compounds

6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide
CID 145475288
6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide
CID 70286146
[(2R)-2-[6-chloro-5-[(2-hydroxy-2-bicyclo[2.2.1]heptanyl)methylcarbamoyl]-1-oxoisoquinolin-2-yl]propyl] acetate
CID 59845707
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxocyclopentyl)quinoline-5-carboxamide
CID 118569626
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]quinoline-5-carboxamide
CID 118566547
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
8-chloro-N-[(4,4-difluorocyclohexyl)methyl]-3-(1-hydroxypropan-2-yl)indolizine-1-carboxamide
CID 118861342
N-[(4,4-difluorocyclohexyl)methyl]-4-oxochromene-2-carboxamide
CID 139328053
4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1H-indole-3-carboxamide
CID 121393354
3-(2-chlorophenyl)-N-[(4,4-difluorocyclohexyl)methyl]-1H-pyrazole-5-carboxamide
CID 138992310
(2S)-2-N-[(4,4-difluorocyclohexyl)methyl]propane-1,2-diamine
CID 104867709

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-aminopropan-2-yl]-6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-oxoisoquinoline-5-carboxamide?
The IUPAC name of 2-[(2R)-1-aminopropan-2-yl]-6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-oxoisoquinoline-5-carboxamide (CID 70283788) is 2-[(2R)-1-aminopropan-2-yl]-6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-oxoisoquinoline-5-carboxamide.
What is the SMILES notation for 2-[(2R)-1-aminopropan-2-yl]-6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-oxoisoquinoline-5-carboxamide?
The canonical SMILES for 2-[(2R)-1-aminopropan-2-yl]-6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-oxoisoquinoline-5-carboxamide is C[C@H](CN)n1ccc2c(C(=O)NCC3CCC(F)(F)CC3)c(Cl)ccc2c1=O.
What is the InChIKey of 2-[(2R)-1-aminopropan-2-yl]-6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-oxoisoquinoline-5-carboxamide?
The InChIKey is ZWULOVANWDAEBJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H24ClF2N3O2/c1-12(10-24)26-9-6-14-15(19(26)28)2-3-16(21)17(14)18(27)25-11-13-4-7-20(22,23)8-5-13/h2-3,6,9,12-13H,4-5,7-8,10-11,24H2,1H3,(H,25,27)/t12-/m1/s1.
What are the key properties of 2-[(2R)-1-aminopropan-2-yl]-6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-oxoisoquinoline-5-carboxamide?
2-[(2R)-1-aminopropan-2-yl]-6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-oxoisoquinoline-5-carboxamide has a molecular weight of 411.88 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-aminopropan-2-yl]-6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-oxoisoquinoline-5-carboxamide is sourced from PubChem (CID 70283788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).