(3R)-2-(4-fluorophenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide

C25H23FN2O2 — CID 95089437

IUPAC(3R)-2-(4-fluorophenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCc1ccccc1CNC(=O)[C@@]1(C)Cc2ccccc2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C25H23FN2O2/c1-17-7-3-4-9-19(17)16-27-24(30)25(2)15-18-8-5-6-10-22(18)23(29)28(25)21-13-11-20(26)12-14-21/h3-14H,15-16H2,1-2H3,(H,27,30)/t25-/m1/s1
InChIKeyUAOGNZZTCQDJLV-RUZDIDTESA-N
MW402.47 g/mol
LogP4.41
Rot. Bonds4

About (3R)-2-(4-fluorophenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide

(3R)-2-(4-fluorophenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide (PubChem CID 95089437) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is (3R)-2-(4-fluorophenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-(4-fluorophenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
PubChem CID95089437
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Name(3R)-2-(4-fluorophenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCc1ccccc1CNC(=O)[C@@]1(C)Cc2ccccc2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C25H23FN2O2/c1-17-7-3-4-9-19(17)16-27-24(30)25(2)15-18-8-5-6-10-22(18)23(29)28(25)21-13-11-20(26)12-14-21/h3-14H,15-16H2,1-2H3,(H,27,30)/t25-/m1/s1
InChIKeyUAOGNZZTCQDJLV-RUZDIDTESA-N
XLogP4.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-2-(4-methoxyphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089394
2-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120617
(3S)-2-(3,5-dimethylphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089382
methyl 3-[3-methyl-3-[(2-methylphenyl)methylcarbamoyl]-1-oxo-4H-isoquinolin-2-yl]benzoate
CID 53120677
(3R)-3-methyl-N-[(2-methylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089425
2-(4-ethylphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120615
N-benzyl-2-(3-fluorophenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120763
(3S)-2-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 93071574
(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(4-methylsulfanylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089370
(3R)-2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089385
2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120656
(3R)-2-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089346

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(4-fluorophenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-(4-fluorophenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide (CID 95089437) is (3R)-2-(4-fluorophenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-(4-fluorophenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-(4-fluorophenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide is Cc1ccccc1CNC(=O)[C@@]1(C)Cc2ccccc2C(=O)N1c1ccc(F)cc1.
What is the InChIKey of (3R)-2-(4-fluorophenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?
The InChIKey is UAOGNZZTCQDJLV-RUZDIDTESA-N. The full InChI is InChI=1S/C25H23FN2O2/c1-17-7-3-4-9-19(17)16-27-24(30)25(2)15-18-8-5-6-10-22(18)23(29)28(25)21-13-11-20(26)12-14-21/h3-14H,15-16H2,1-2H3,(H,27,30)/t25-/m1/s1.
What are the key properties of (3R)-2-(4-fluorophenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?
(3R)-2-(4-fluorophenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide has a molecular weight of 402.47 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(4-fluorophenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95089437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).