2-cyclohexyl-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C29H29FN2O3 — CID 15997544

IUPAC2-cyclohexyl-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3ccc(F)cc3)c3ccccc3C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C29H29FN2O3/c1-35-23-17-11-19(12-18-23)27-26(28(33)31-21-15-13-20(30)14-16-21)24-9-5-6-10-25(24)29(34)32(27)22-7-3-2-4-8-22/h5-6,9-18,22,26-27H,2-4,7-8H2,1H3,(H,31,33)
InChIKeyCHQQSBMOVSUBCN-UHFFFAOYSA-N
MW472.56 g/mol
LogP6.09
Rot. Bonds5

About 2-cyclohexyl-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

2-cyclohexyl-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 15997544) has the molecular formula C29H29FN2O3 and a molecular weight of 472.56 g/mol. Its IUPAC name is 2-cyclohexyl-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-cyclohexyl-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID15997544
Molecular FormulaC29H29FN2O3
Molecular Weight472.56 g/mol
Exact Mass472.22
IUPAC Name2-cyclohexyl-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3ccc(F)cc3)c3ccccc3C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C29H29FN2O3/c1-35-23-17-11-19(12-18-23)27-26(28(33)31-21-15-13-20(30)14-16-21)24-9-5-6-10-25(24)29(34)32(27)22-7-3-2-4-8-22/h5-6,9-18,22,26-27H,2-4,7-8H2,1H3,(H,31,33)
InChIKeyCHQQSBMOVSUBCN-UHFFFAOYSA-N
XLogP6.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 22334143
(3S,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 92652957
methyl 2-[[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
CID 15994108
(3S,4R)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93019801
(3S,4S)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93019803
(3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51717182
N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 45491079
N-(4-methoxyphenyl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 56727777
(3R,4R)-2-cyclohexyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92652962
(3R,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 94850139
(3R,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 94850141
(3S,4R)-2-cyclohexyl-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93155356

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-cyclohexyl-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 15997544) is 2-cyclohexyl-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-cyclohexyl-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-cyclohexyl-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(C2C(C(=O)Nc3ccc(F)cc3)c3ccccc3C(=O)N2C2CCCCC2)cc1.
What is the InChIKey of 2-cyclohexyl-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is CHQQSBMOVSUBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O3/c1-35-23-17-11-19(12-18-23)27-26(28(33)31-21-15-13-20(30)14-16-21)24-9-5-6-10-25(24)29(34)32(27)22-7-3-2-4-8-22/h5-6,9-18,22,26-27H,2-4,7-8H2,1H3,(H,31,33).
What are the key properties of 2-cyclohexyl-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
2-cyclohexyl-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 472.56 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 15997544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).