tert-butyl 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-9-[(4-fluorophenyl)methyl]carbazole-4-carboxylate

C33H31F2N3O4 — CID 90376024

About tert-butyl 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-9-[(4-fluorophenyl)methyl]carbazole-4-carboxylate

tert-butyl 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-9-[(4-fluorophenyl)methyl]carbazole-4-carboxylate (PubChem CID 90376024) has the molecular formula C33H31F2N3O4 and a molecular weight of 571.62 g/mol. Its IUPAC name is tert-butyl 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-9-[(4-fluorophenyl)methyl]carbazole-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-9-[(4-fluorophenyl)methyl]carbazole-4-carboxylate
• PubChem CID: 90376024
• Molecular Formula: C33H31F2N3O4
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.23
• IUPAC Name: tert-butyl 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-9-[(4-fluorophenyl)methyl]carbazole-4-carboxylate
• SMILES: Cc1noc(C)c1-c1cc(C(=O)OC(C)(C)C)c2c3cc(C(=O)N4CC(F)C4)ccc3n(Cc3ccc(F)cc3)c2c1
• InChI: InChI=1S/C33H31F2N3O4/c1-18-29(19(2)42-36-18)22-13-26(32(40)41-33(3,4)5)30-25-12-21(31(39)37-16-24(35)17-37)8-11-27(25)38(28(30)14-22)15-20-6-9-23(34)10-7-20/h6-14,24H,15-17H2,1-5H3
• InChIKey: PVAODRASMNGWIC-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 77.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
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 tert-butyl 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-9-[(4-fluorophenyl)methyl]carbazole-4-carboxylate?

The IUPAC name of tert-butyl 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-9-[(4-fluorophenyl)methyl]carbazole-4-carboxylate (CID 90376024) is tert-butyl 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-9-[(4-fluorophenyl)methyl]carbazole-4-carboxylate.

What is the SMILES notation for tert-butyl 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-9-[(4-fluorophenyl)methyl]carbazole-4-carboxylate?

The canonical SMILES for tert-butyl 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-9-[(4-fluorophenyl)methyl]carbazole-4-carboxylate is Cc1noc(C)c1-c1cc(C(=O)OC(C)(C)C)c2c3cc(C(=O)N4CC(F)C4)ccc3n(Cc3ccc(F)cc3)c2c1.

What is the InChIKey of tert-butyl 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-9-[(4-fluorophenyl)methyl]carbazole-4-carboxylate?

The InChIKey is PVAODRASMNGWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N3O4/c1-18-29(19(2)42-36-18)22-13-26(32(40)41-33(3,4)5)30-25-12-21(31(39)37-16-24(35)17-37)8-11-27(25)38(28(30)14-22)15-20-6-9-23(34)10-7-20/h6-14,24H,15-17H2,1-5H3.

What are the key properties of tert-butyl 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-9-[(4-fluorophenyl)methyl]carbazole-4-carboxylate?

tert-butyl 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-9-[(4-fluorophenyl)methyl]carbazole-4-carboxylate has a molecular weight of 571.62 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-9-[(4-fluorophenyl)methyl]carbazole-4-carboxylate is sourced from PubChem (CID 90376024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).