(3R,4R)-N-(3-chloro-4-fluorophenyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C25H21ClF2N2O4 — CID 92654140

IUPAC(3R,4R)-N-(3-chloro-4-fluorophenyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)[C@@H](C(=O)Nc1ccc(F)c(Cl)c1)[C@H](c1ccccc1F)N(C)C2=O
InChIInChI=1S/C25H21ClF2N2O4/c1-30-23(14-6-4-5-7-18(14)27)22(24(31)29-13-8-9-19(28)17(26)10-13)15-11-20(33-2)21(34-3)12-16(15)25(30)32/h4-12,22-23H,1-3H3,(H,29,31)/t22-,23+/m1/s1
InChIKeyKBRGILHLAARZTJ-PKTZIBPZSA-N
MW486.90 g/mol
LogP5.18
Rot. Bonds5

About (3R,4R)-N-(3-chloro-4-fluorophenyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-N-(3-chloro-4-fluorophenyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92654140) has the molecular formula C25H21ClF2N2O4 and a molecular weight of 486.90 g/mol. Its IUPAC name is (3R,4R)-N-(3-chloro-4-fluorophenyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-(3-chloro-4-fluorophenyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID92654140
Molecular FormulaC25H21ClF2N2O4
Molecular Weight486.90 g/mol
Exact Mass486.12
IUPAC Name(3R,4R)-N-(3-chloro-4-fluorophenyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)[C@@H](C(=O)Nc1ccc(F)c(Cl)c1)[C@H](c1ccccc1F)N(C)C2=O
InChIInChI=1S/C25H21ClF2N2O4/c1-30-23(14-6-4-5-7-18(14)27)22(24(31)29-13-8-9-19(28)17(26)10-13)15-11-20(33-2)21(34-3)12-16(15)25(30)32/h4-12,22-23H,1-3H3,(H,29,31)/t22-,23+/m1/s1
InChIKeyKBRGILHLAARZTJ-PKTZIBPZSA-N
XLogP5.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.90
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92653887
4-(azepane-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one
CID 22422359
(3R,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92654177
(3S,4R)-N-(4-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92654105
N-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4165483
N-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15995161
(3R,4R)-4-(4-ethylpiperazine-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one
CID 92654173
N-(3-fluoro-4-methylphenyl)-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 15992371
3-(2-fluorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one
CID 15993838
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22422329
(3S,4S)-N-(4-chloro-2-methoxy-5-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 98186646
N-(4-chloro-2-methoxy-5-methylphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 15993840

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-(3-chloro-4-fluorophenyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-N-(3-chloro-4-fluorophenyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 92654140) is (3R,4R)-N-(3-chloro-4-fluorophenyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-N-(3-chloro-4-fluorophenyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-N-(3-chloro-4-fluorophenyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1cc2c(cc1OC)[C@@H](C(=O)Nc1ccc(F)c(Cl)c1)[C@H](c1ccccc1F)N(C)C2=O.
What is the InChIKey of (3R,4R)-N-(3-chloro-4-fluorophenyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is KBRGILHLAARZTJ-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H21ClF2N2O4/c1-30-23(14-6-4-5-7-18(14)27)22(24(31)29-13-8-9-19(28)17(26)10-13)15-11-20(33-2)21(34-3)12-16(15)25(30)32/h4-12,22-23H,1-3H3,(H,29,31)/t22-,23+/m1/s1.
What are the key properties of (3R,4R)-N-(3-chloro-4-fluorophenyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-N-(3-chloro-4-fluorophenyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 486.90 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-(3-chloro-4-fluorophenyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92654140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).