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

C25H23FN2O2 — CID 53120617

IUPAC2-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCc1ccc(CNC(=O)C2(C)Cc3ccccc3C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H23FN2O2/c1-17-7-9-18(10-8-17)16-27-24(30)25(2)15-19-5-3-4-6-22(19)23(29)28(25)21-13-11-20(26)12-14-21/h3-14H,15-16H2,1-2H3,(H,27,30)
InChIKeyJJVKMEVVCVYCKR-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.41
Rot. Bonds4

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

2-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide (PubChem CID 53120617) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
PubChem CID53120617
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Name2-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCc1ccc(CNC(=O)C2(C)Cc3ccccc3C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H23FN2O2/c1-17-7-9-18(10-8-17)16-27-24(30)25(2)15-19-5-3-4-6-22(19)23(29)28(25)21-13-11-20(26)12-14-21/h3-14H,15-16H2,1-2H3,(H,27,30)
InChIKeyJJVKMEVVCVYCKR-UHFFFAOYSA-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

2-(4-ethylphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120615
(3R)-2-(4-fluorophenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089437
N-benzyl-2-(3-fluorophenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120763
(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(4-methylsulfanylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089370
N-[(4-chlorophenyl)methyl]-3-methyl-2-(3-methylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120692
(3R)-2-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089346
(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-2-[4-(trifluoromethoxy)phenyl]-4H-isoquinoline-3-carboxamide
CID 95089364
(3S)-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 93075918
2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120630
(3R)-2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089332
(3S)-N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089590
N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120759

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide (CID 53120617) is 2-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide is Cc1ccc(CNC(=O)C2(C)Cc3ccccc3C(=O)N2c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?
The InChIKey is JJVKMEVVCVYCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2/c1-17-7-9-18(10-8-17)16-27-24(30)25(2)15-19-5-3-4-6-22(19)23(29)28(25)21-13-11-20(26)12-14-21/h3-14H,15-16H2,1-2H3,(H,27,30).
What are the key properties of 2-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?
2-(4-fluorophenyl)-3-methyl-N-[(4-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 2-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide is sourced from PubChem (CID 53120617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).