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

C29H24F2N4O4 — CID 90383816

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

9-[(2,5-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1,3-oxazinan-3-yl)carbazole-4-carboxamide (PubChem CID 90383816) has the molecular formula C29H24F2N4O4 and a molecular weight of 530.53 g/mol. Its IUPAC name is 9-[(2,5-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1,3-oxazinan-3-yl)carbazole-4-carboxamide.

Molecular Properties

• Compound Name: 9-[(2,5-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1,3-oxazinan-3-yl)carbazole-4-carboxamide
• PubChem CID: 90383816
• Molecular Formula: C29H24F2N4O4
• Molecular Weight: 530.53 g/mol
• Exact Mass: 530.18
• IUPAC Name: 9-[(2,5-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1,3-oxazinan-3-yl)carbazole-4-carboxamide
• SMILES: Cc1noc(C)c1-c1cc(C(N)=O)c2c3cc(N4CCCOC4=O)ccc3n(Cc3cc(F)ccc3F)c2c1
• InChI: InChI=1S/C29H24F2N4O4/c1-15-26(16(2)39-33-15)17-11-22(28(32)36)27-21-13-20(34-8-3-9-38-29(34)37)5-7-24(21)35(25(27)12-17)14-18-10-19(30)4-6-23(18)31/h4-7,10-13H,3,8-9,14H2,1-2H3,(H2,32,36)
• InChIKey: VFVWURKXCCJMEW-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 103.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.53
LogP ≤ 5	5.84
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 9-[(2,5-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1,3-oxazinan-3-yl)carbazole-4-carboxamide?

The IUPAC name of 9-[(2,5-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1,3-oxazinan-3-yl)carbazole-4-carboxamide (CID 90383816) is 9-[(2,5-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1,3-oxazinan-3-yl)carbazole-4-carboxamide.

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

The canonical SMILES for 9-[(2,5-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1,3-oxazinan-3-yl)carbazole-4-carboxamide is Cc1noc(C)c1-c1cc(C(N)=O)c2c3cc(N4CCCOC4=O)ccc3n(Cc3cc(F)ccc3F)c2c1.

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

The InChIKey is VFVWURKXCCJMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N4O4/c1-15-26(16(2)39-33-15)17-11-22(28(32)36)27-21-13-20(34-8-3-9-38-29(34)37)5-7-24(21)35(25(27)12-17)14-18-10-19(30)4-6-23(18)31/h4-7,10-13H,3,8-9,14H2,1-2H3,(H2,32,36).

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

9-[(2,5-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1,3-oxazinan-3-yl)carbazole-4-carboxamide has a molecular weight of 530.53 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2,5-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1,3-oxazinan-3-yl)carbazole-4-carboxamide is sourced from PubChem (CID 90383816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).