N-(4-tert-butyl-3,5-difluorophenyl)-2-(2-cyanoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide

C24H25F2N3O3 — CID 140774187

IUPACN-(4-tert-butyl-3,5-difluorophenyl)-2-(2-cyanoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCOc1ccc2c(c1)CCN(C(=O)CC#N)C2C(=O)Nc1cc(F)c(C(C)(C)C)c(F)c1
InChIInChI=1S/C24H25F2N3O3/c1-24(2,3)21-18(25)12-15(13-19(21)26)28-23(31)22-17-6-5-16(32-4)11-14(17)8-10-29(22)20(30)7-9-27/h5-6,11-13,22H,7-8,10H2,1-4H3,(H,28,31)
InChIKeyLNATXOHEDNEHEC-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.25
Rot. Bonds4

About N-(4-tert-butyl-3,5-difluorophenyl)-2-(2-cyanoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide

N-(4-tert-butyl-3,5-difluorophenyl)-2-(2-cyanoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 140774187) has the molecular formula C24H25F2N3O3 and a molecular weight of 441.48 g/mol. Its IUPAC name is N-(4-tert-butyl-3,5-difluorophenyl)-2-(2-cyanoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butyl-3,5-difluorophenyl)-2-(2-cyanoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID140774187
Molecular FormulaC24H25F2N3O3
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC NameN-(4-tert-butyl-3,5-difluorophenyl)-2-(2-cyanoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCOc1ccc2c(c1)CCN(C(=O)CC#N)C2C(=O)Nc1cc(F)c(C(C)(C)C)c(F)c1
InChIInChI=1S/C24H25F2N3O3/c1-24(2,3)21-18(25)12-15(13-19(21)26)28-23(31)22-17-6-5-16(32-4)11-14(17)8-10-29(22)20(30)7-9-27/h5-6,11-13,22H,7-8,10H2,1-4H3,(H,28,31)
InChIKeyLNATXOHEDNEHEC-UHFFFAOYSA-N
XLogP4.25
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4-tert-butyl-3,5-difluorophenyl)-2-(2-cyanoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-5-oxopentanoic acid
CID 121321127
N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-(3-methylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 140774071
(1R)-1-[(4-tert-butyl-3-fluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 121316403
(1R)-1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 121316469
5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 140774194
N-(4-tert-butyl-3-fluorophenyl)-2-[2-(2,6-dioxopiperidin-4-yl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 140774156
N-(4-tert-butyl-3-fluorophenyl)-2-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 140774056
5-[(1R)-1-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
CID 126615058
(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[2-(6-oxopyrimidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 121316441
(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 121316298
4-[[(1R)-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid
CID 126615187
1-[[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 121316316

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-3,5-difluorophenyl)-2-(2-cyanoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of N-(4-tert-butyl-3,5-difluorophenyl)-2-(2-cyanoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 140774187) is N-(4-tert-butyl-3,5-difluorophenyl)-2-(2-cyanoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for N-(4-tert-butyl-3,5-difluorophenyl)-2-(2-cyanoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for N-(4-tert-butyl-3,5-difluorophenyl)-2-(2-cyanoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide is COc1ccc2c(c1)CCN(C(=O)CC#N)C2C(=O)Nc1cc(F)c(C(C)(C)C)c(F)c1.
What is the InChIKey of N-(4-tert-butyl-3,5-difluorophenyl)-2-(2-cyanoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is LNATXOHEDNEHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O3/c1-24(2,3)21-18(25)12-15(13-19(21)26)28-23(31)22-17-6-5-16(32-4)11-14(17)8-10-29(22)20(30)7-9-27/h5-6,11-13,22H,7-8,10H2,1-4H3,(H,28,31).
What are the key properties of N-(4-tert-butyl-3,5-difluorophenyl)-2-(2-cyanoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
N-(4-tert-butyl-3,5-difluorophenyl)-2-(2-cyanoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 441.48 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-3,5-difluorophenyl)-2-(2-cyanoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 140774187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).