cyclobutane;N-[(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide

C26H24F3N3O3 — CID 143979359

About cyclobutane;N-[(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide

cyclobutane;N-[(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 143979359) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is cyclobutane;N-[(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: cyclobutane;N-[(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide
• PubChem CID: 143979359
• Molecular Formula: C26H24F3N3O3
• Molecular Weight: 483.49 g/mol
• Exact Mass: 483.18
• IUPAC Name: cyclobutane;N-[(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide
• SMILES: C1CCC1.Cc1c(C(=O)NCc2cc(F)cc(F)c2)c2cccc(F)c2c(=O)n1Cc1ncco1
• InChI: InChI=1S/C22H16F3N3O3.C4H8/c1-12-19(21(29)27-10-13-7-14(23)9-15(24)8-13)16-3-2-4-17(25)20(16)22(30)28(12)11-18-26-5-6-31-18;1-2-4-3-1/h2-9H,10-11H2,1H3,(H,27,29);1-4H2
• InChIKey: MOJTUKKATFDYMA-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 77.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.49
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cyclobutane;N-[(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?

The IUPAC name of cyclobutane;N-[(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide (CID 143979359) is cyclobutane;N-[(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide.

What is the SMILES notation for cyclobutane;N-[(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?

The canonical SMILES for cyclobutane;N-[(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide is C1CCC1.Cc1c(C(=O)NCc2cc(F)cc(F)c2)c2cccc(F)c2c(=O)n1Cc1ncco1.

What is the InChIKey of cyclobutane;N-[(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?

The InChIKey is MOJTUKKATFDYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3.C4H8/c1-12-19(21(29)27-10-13-7-14(23)9-15(24)8-13)16-3-2-4-17(25)20(16)22(30)28(12)11-18-26-5-6-31-18;1-2-4-3-1/h2-9H,10-11H2,1H3,(H,27,29);1-4H2.

What are the key properties of cyclobutane;N-[(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?

cyclobutane;N-[(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 483.49 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutane;N-[(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 143979359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).