N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-(oxolan-3-yl)isoquinoline-4-carboxamide

C26H26F2N2O3 — CID 67295722

About N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-(oxolan-3-yl)isoquinoline-4-carboxamide

N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-(oxolan-3-yl)isoquinoline-4-carboxamide (PubChem CID 67295722) has the molecular formula C26H26F2N2O3 and a molecular weight of 452.50 g/mol. Its IUPAC name is N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-(oxolan-3-yl)isoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-(oxolan-3-yl)isoquinoline-4-carboxamide
• PubChem CID: 67295722
• Molecular Formula: C26H26F2N2O3
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.19
• IUPAC Name: N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-(oxolan-3-yl)isoquinoline-4-carboxamide
• SMILES: Cc1c(C(=O)N[C@H](c2cccc(F)c2)C2CCC2)c2cccc(F)c2c(=O)n1C1CCOC1
• InChI: InChI=1S/C26H26F2N2O3/c1-15-22(25(31)29-24(16-5-2-6-16)17-7-3-8-18(27)13-17)20-9-4-10-21(28)23(20)26(32)30(15)19-11-12-33-14-19/h3-4,7-10,13,16,19,24H,2,5-6,11-12,14H2,1H3,(H,29,31)/t19?,24-/m0/s1
• InChIKey: SEZBOUSUCDTKGU-WIIYFNMSSA-N
• XLogP: 4.82
• TPSA: 60.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.50
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-(oxolan-3-yl)isoquinoline-4-carboxamide?

The IUPAC name of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-(oxolan-3-yl)isoquinoline-4-carboxamide (CID 67295722) is N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-(oxolan-3-yl)isoquinoline-4-carboxamide.

What is the SMILES notation for N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-(oxolan-3-yl)isoquinoline-4-carboxamide?

The canonical SMILES for N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-(oxolan-3-yl)isoquinoline-4-carboxamide is Cc1c(C(=O)N[C@H](c2cccc(F)c2)C2CCC2)c2cccc(F)c2c(=O)n1C1CCOC1.

What is the InChIKey of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-(oxolan-3-yl)isoquinoline-4-carboxamide?

The InChIKey is SEZBOUSUCDTKGU-WIIYFNMSSA-N. The full InChI is InChI=1S/C26H26F2N2O3/c1-15-22(25(31)29-24(16-5-2-6-16)17-7-3-8-18(27)13-17)20-9-4-10-21(28)23(20)26(32)30(15)19-11-12-33-14-19/h3-4,7-10,13,16,19,24H,2,5-6,11-12,14H2,1H3,(H,29,31)/t19?,24-/m0/s1.

What are the key properties of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-(oxolan-3-yl)isoquinoline-4-carboxamide?

N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-(oxolan-3-yl)isoquinoline-4-carboxamide has a molecular weight of 452.50 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 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-3-methyl-1-oxo-2-(oxolan-3-yl)isoquinoline-4-carboxamide is sourced from PubChem (CID 67295722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).