9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methylcarbazole-4-carboxamide

C30H26ClFN4O3 — CID 90375741

About 9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methylcarbazole-4-carboxamide

9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methylcarbazole-4-carboxamide (PubChem CID 90375741) has the molecular formula C30H26ClFN4O3 and a molecular weight of 545.01 g/mol. Its IUPAC name is 9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methylcarbazole-4-carboxamide.

Molecular Properties

• Compound Name: 9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methylcarbazole-4-carboxamide
• PubChem CID: 90375741
• Molecular Formula: C30H26ClFN4O3
• Molecular Weight: 545.01 g/mol
• Exact Mass: 544.17
• IUPAC Name: 9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methylcarbazole-4-carboxamide
• SMILES: CNC(=O)c1cc(-c2c(C)noc2C)cc2c1c1cc(C(=O)N3CC(F)C3)ccc1n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C30H26ClFN4O3/c1-16-27(17(2)39-34-16)20-11-24(29(37)33-3)28-23-10-19(30(38)35-14-22(32)15-35)6-9-25(23)36(26(28)12-20)13-18-4-7-21(31)8-5-18/h4-12,22H,13-15H2,1-3H3,(H,33,37)
• InChIKey: FBGBIZOXCAIKCB-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 80.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.01
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methylcarbazole-4-carboxamide?

The IUPAC name of 9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methylcarbazole-4-carboxamide (CID 90375741) is 9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methylcarbazole-4-carboxamide.

What is the SMILES notation for 9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methylcarbazole-4-carboxamide?

The canonical SMILES for 9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methylcarbazole-4-carboxamide is CNC(=O)c1cc(-c2c(C)noc2C)cc2c1c1cc(C(=O)N3CC(F)C3)ccc1n2Cc1ccc(Cl)cc1.

What is the InChIKey of 9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methylcarbazole-4-carboxamide?

The InChIKey is FBGBIZOXCAIKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN4O3/c1-16-27(17(2)39-34-16)20-11-24(29(37)33-3)28-23-10-19(30(38)35-14-22(32)15-35)6-9-25(23)36(26(28)12-20)13-18-4-7-21(31)8-5-18/h4-12,22H,13-15H2,1-3H3,(H,33,37).

What are the key properties of 9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methylcarbazole-4-carboxamide?

9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methylcarbazole-4-carboxamide has a molecular weight of 545.01 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methylcarbazole-4-carboxamide is sourced from PubChem (CID 90375741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).