N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(3-fluoropropylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide

C25H26F3N3O2 — CID 59253067

IUPACN-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(3-fluoropropylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCc1c(C(=O)N[C@H](c2cccc(F)c2)C2CCC2)c2cccc(F)c2c(=O)n1NCCCF
InChIInChI=1S/C25H26F3N3O2/c1-15-21(19-10-4-11-20(28)22(19)25(33)31(15)29-13-5-12-26)24(32)30-23(16-6-2-7-16)17-8-3-9-18(27)14-17/h3-4,8-11,14,16,23,29H,2,5-7,12-13H2,1H3,(H,30,32)/t23-/m0/s1
InChIKeyILJFLJYVZYGWGR-QHCPKHFHSA-N
MW457.50 g/mol
LogP4.76
Rot. Bonds8

About N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(3-fluoropropylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide

N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(3-fluoropropylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide (PubChem CID 59253067) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(3-fluoropropylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(3-fluoropropylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide
PubChem CID59253067
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC NameN-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(3-fluoropropylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCc1c(C(=O)N[C@H](c2cccc(F)c2)C2CCC2)c2cccc(F)c2c(=O)n1NCCCF
InChIInChI=1S/C25H26F3N3O2/c1-15-21(19-10-4-11-20(28)22(19)25(33)31(15)29-13-5-12-26)24(32)30-23(16-6-2-7-16)17-8-3-9-18(27)14-17/h3-4,8-11,14,16,23,29H,2,5-7,12-13H2,1H3,(H,30,32)/t23-/m0/s1
InChIKeyILJFLJYVZYGWGR-QHCPKHFHSA-N
XLogP4.76
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(3-fluoropropylamino)-3-methyl-1-oxoisoquinoline-4-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

N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-(propylamino)isoquinoline-4-carboxamide
CID 59253002
N-[2-cyclobutyl-1-(3-fluorophenyl)ethyl]-8-fluoro-2-(2-fluoroethylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 90743434
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-2-ethoxy-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 45111345
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-2,3-dimethyl-1-oxoisoquinoline-4-carboxamide
CID 59253073
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(2-methylfuran-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide
CID 45376033
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide
CID 45377791
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-(oxolan-3-yl)isoquinoline-4-carboxamide
CID 67295722
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-[[(3R)-pyrrolidin-3-yl]methyl]isoquinoline-4-carboxamide
CID 59253045
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 59253034
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(4-methyl-3-pyridinyl)-1-oxoisoquinoline-4-carboxamide
CID 58286926
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(3-morpholin-4-ylpropyl)-1-oxoisoquinoline-4-carboxamide
CID 45111197
5-cyano-N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-2,4-dimethyl-6-oxo-1-(propylamino)pyridine-3-carboxamide
CID 53239443

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(3-fluoropropylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(3-fluoropropylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide (CID 59253067) is N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(3-fluoropropylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(3-fluoropropylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(3-fluoropropylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide is Cc1c(C(=O)N[C@H](c2cccc(F)c2)C2CCC2)c2cccc(F)c2c(=O)n1NCCCF.
What is the InChIKey of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(3-fluoropropylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide?
The InChIKey is ILJFLJYVZYGWGR-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c1-15-21(19-10-4-11-20(28)22(19)25(33)31(15)29-13-5-12-26)24(32)30-23(16-6-2-7-16)17-8-3-9-18(27)14-17/h3-4,8-11,14,16,23,29H,2,5-7,12-13H2,1H3,(H,30,32)/t23-/m0/s1.
What are the key properties of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(3-fluoropropylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide?
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(3-fluoropropylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide has a molecular weight of 457.50 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(3-fluoropropylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 59253067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).