2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(3-fluoro-4-methylphenyl)methyl]-N-methyl-6-(2-oxo-1,3-oxazinan-3-yl)carbazole-4-carboxamide

C31H29FN4O4 — CID 144692823

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(3-fluoro-4-methylphenyl)methyl]-N-methyl-6-(2-oxo-1,3-oxazinan-3-yl)carbazole-4-carboxamide

2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(3-fluoro-4-methylphenyl)methyl]-N-methyl-6-(2-oxo-1,3-oxazinan-3-yl)carbazole-4-carboxamide (PubChem CID 144692823) has the molecular formula C31H29FN4O4 and a molecular weight of 540.60 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(3-fluoro-4-methylphenyl)methyl]-N-methyl-6-(2-oxo-1,3-oxazinan-3-yl)carbazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(3-fluoro-4-methylphenyl)methyl]-N-methyl-6-(2-oxo-1,3-oxazinan-3-yl)carbazole-4-carboxamide
• PubChem CID: 144692823
• Molecular Formula: C31H29FN4O4
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.22
• IUPAC Name: 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(3-fluoro-4-methylphenyl)methyl]-N-methyl-6-(2-oxo-1,3-oxazinan-3-yl)carbazole-4-carboxamide
• SMILES: CNC(=O)c1cc(-c2c(C)noc2C)cc2c1c1cc(N3CCCOC3=O)ccc1n2Cc1ccc(C)c(F)c1
• InChI: InChI=1S/C31H29FN4O4/c1-17-6-7-20(12-25(17)32)16-36-26-9-8-22(35-10-5-11-39-31(35)38)15-23(26)29-24(30(37)33-4)13-21(14-27(29)36)28-18(2)34-40-19(28)3/h6-9,12-15H,5,10-11,16H2,1-4H3,(H,33,37)
• InChIKey: VKSMSGYNNLHSKF-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 89.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(3-fluoro-4-methylphenyl)methyl]-N-methyl-6-(2-oxo-1,3-oxazinan-3-yl)carbazole-4-carboxamide?

The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(3-fluoro-4-methylphenyl)methyl]-N-methyl-6-(2-oxo-1,3-oxazinan-3-yl)carbazole-4-carboxamide (CID 144692823) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(3-fluoro-4-methylphenyl)methyl]-N-methyl-6-(2-oxo-1,3-oxazinan-3-yl)carbazole-4-carboxamide.

What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(3-fluoro-4-methylphenyl)methyl]-N-methyl-6-(2-oxo-1,3-oxazinan-3-yl)carbazole-4-carboxamide?

The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(3-fluoro-4-methylphenyl)methyl]-N-methyl-6-(2-oxo-1,3-oxazinan-3-yl)carbazole-4-carboxamide is CNC(=O)c1cc(-c2c(C)noc2C)cc2c1c1cc(N3CCCOC3=O)ccc1n2Cc1ccc(C)c(F)c1.

What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(3-fluoro-4-methylphenyl)methyl]-N-methyl-6-(2-oxo-1,3-oxazinan-3-yl)carbazole-4-carboxamide?

The InChIKey is VKSMSGYNNLHSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O4/c1-17-6-7-20(12-25(17)32)16-36-26-9-8-22(35-10-5-11-39-31(35)38)15-23(26)29-24(30(37)33-4)13-21(14-27(29)36)28-18(2)34-40-19(28)3/h6-9,12-15H,5,10-11,16H2,1-4H3,(H,33,37).

What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(3-fluoro-4-methylphenyl)methyl]-N-methyl-6-(2-oxo-1,3-oxazinan-3-yl)carbazole-4-carboxamide?

2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(3-fluoro-4-methylphenyl)methyl]-N-methyl-6-(2-oxo-1,3-oxazinan-3-yl)carbazole-4-carboxamide has a molecular weight of 540.60 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(3-fluoro-4-methylphenyl)methyl]-N-methyl-6-(2-oxo-1,3-oxazinan-3-yl)carbazole-4-carboxamide is sourced from PubChem (CID 144692823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).