methyl 1-(3-fluorobenzoyl)-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate

C29H27FN2O6S — CID 18612969

About methyl 1-(3-fluorobenzoyl)-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate

methyl 1-(3-fluorobenzoyl)-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate (PubChem CID 18612969) has the molecular formula C29H27FN2O6S and a molecular weight of 550.61 g/mol. Its IUPAC name is methyl 1-(3-fluorobenzoyl)-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(3-fluorobenzoyl)-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
• PubChem CID: 18612969
• Molecular Formula: C29H27FN2O6S
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.16
• IUPAC Name: methyl 1-(3-fluorobenzoyl)-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
• SMILES: CCC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3cccc(F)c3)CC2C(=O)OC)cc1
• InChI: InChI=1S/C29H27FN2O6S/c1-3-4-7-17-38-24-13-15-25(16-14-24)39(35,36)32-19-22-9-5-6-12-26(22)31(20-27(32)29(34)37-2)28(33)21-10-8-11-23(30)18-21/h5-6,8-16,18,27H,3,17,19-20H2,1-2H3
• InChIKey: JLVOBOBOFLOBGS-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-fluorobenzoyl)-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate?

The IUPAC name of methyl 1-(3-fluorobenzoyl)-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate (CID 18612969) is methyl 1-(3-fluorobenzoyl)-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate.

What is the SMILES notation for methyl 1-(3-fluorobenzoyl)-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate?

The canonical SMILES for methyl 1-(3-fluorobenzoyl)-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate is CCC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3cccc(F)c3)CC2C(=O)OC)cc1.

What is the InChIKey of methyl 1-(3-fluorobenzoyl)-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate?

The InChIKey is JLVOBOBOFLOBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O6S/c1-3-4-7-17-38-24-13-15-25(16-14-24)39(35,36)32-19-22-9-5-6-12-26(22)31(20-27(32)29(34)37-2)28(33)21-10-8-11-23(30)18-21/h5-6,8-16,18,27H,3,17,19-20H2,1-2H3.

What are the key properties of methyl 1-(3-fluorobenzoyl)-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate?

methyl 1-(3-fluorobenzoyl)-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate has a molecular weight of 550.61 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(3-fluorobenzoyl)-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate is sourced from PubChem (CID 18612969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).