N-[(S)-cyclobutyl-(3,4-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide

C26H22F3N3O3 — CID 45275024

About N-[(S)-cyclobutyl-(3,4-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide

N-[(S)-cyclobutyl-(3,4-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 45275024) has the molecular formula C26H22F3N3O3 and a molecular weight of 481.47 g/mol. Its IUPAC name is N-[(S)-cyclobutyl-(3,4-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-cyclobutyl-(3,4-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide
• PubChem CID: 45275024
• Molecular Formula: C26H22F3N3O3
• Molecular Weight: 481.47 g/mol
• Exact Mass: 481.16
• IUPAC Name: N-[(S)-cyclobutyl-(3,4-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide
• SMILES: Cc1c(C(=O)N[C@H](c2ccc(F)c(F)c2)C2CCC2)c2cccc(F)c2c(=O)n1Cc1ncco1
• InChI: InChI=1S/C26H22F3N3O3/c1-14-22(25(33)31-24(15-4-2-5-15)16-8-9-18(27)20(29)12-16)17-6-3-7-19(28)23(17)26(34)32(14)13-21-30-10-11-35-21/h3,6-12,15,24H,2,4-5,13H2,1H3,(H,31,33)/t24-/m0/s1
• InChIKey: GHQOVNZQERUNJU-DEOSSOPVSA-N
• XLogP: 5.03
• TPSA: 77.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.47
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclobutyl-(3,4-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?

The IUPAC name of N-[(S)-cyclobutyl-(3,4-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide (CID 45275024) is N-[(S)-cyclobutyl-(3,4-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide.

What is the SMILES notation for N-[(S)-cyclobutyl-(3,4-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?

The canonical SMILES for N-[(S)-cyclobutyl-(3,4-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide is Cc1c(C(=O)N[C@H](c2ccc(F)c(F)c2)C2CCC2)c2cccc(F)c2c(=O)n1Cc1ncco1.

What is the InChIKey of N-[(S)-cyclobutyl-(3,4-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?

The InChIKey is GHQOVNZQERUNJU-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H22F3N3O3/c1-14-22(25(33)31-24(15-4-2-5-15)16-8-9-18(27)20(29)12-16)17-6-3-7-19(28)23(17)26(34)32(14)13-21-30-10-11-35-21/h3,6-12,15,24H,2,4-5,13H2,1H3,(H,31,33)/t24-/m0/s1.

What are the key properties of N-[(S)-cyclobutyl-(3,4-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?

N-[(S)-cyclobutyl-(3,4-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 481.47 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-cyclobutyl-(3,4-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 45275024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).