phenyl N-[1-(2-adamantylmethyl)-7-fluoro-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate

C33H32FN3O4 — CID 67748292

About phenyl N-[1-(2-adamantylmethyl)-7-fluoro-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate

phenyl N-[1-(2-adamantylmethyl)-7-fluoro-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate (PubChem CID 67748292) has the molecular formula C33H32FN3O4 and a molecular weight of 553.63 g/mol. Its IUPAC name is phenyl N-[1-(2-adamantylmethyl)-7-fluoro-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[1-(2-adamantylmethyl)-7-fluoro-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate
• PubChem CID: 67748292
• Molecular Formula: C33H32FN3O4
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.24
• IUPAC Name: phenyl N-[1-(2-adamantylmethyl)-7-fluoro-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate
• SMILES: O=C(NC1C(=O)N(CC2C3CC4CC(C3)CC2C4)c2ccc(F)cc2N(c2ccccc2)C1=O)Oc1ccccc1
• InChI: InChI=1S/C33H32FN3O4/c34-24-11-12-28-29(18-24)37(25-7-3-1-4-8-25)32(39)30(35-33(40)41-26-9-5-2-6-10-26)31(38)36(28)19-27-22-14-20-13-21(16-22)17-23(27)15-20/h1-12,18,20-23,27,30H,13-17,19H2,(H,35,40)
• InChIKey: BWMOHMUJILJAKB-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl N-[1-(2-adamantylmethyl)-7-fluoro-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate?

The IUPAC name of phenyl N-[1-(2-adamantylmethyl)-7-fluoro-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate (CID 67748292) is phenyl N-[1-(2-adamantylmethyl)-7-fluoro-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate.

What is the SMILES notation for phenyl N-[1-(2-adamantylmethyl)-7-fluoro-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate?

The canonical SMILES for phenyl N-[1-(2-adamantylmethyl)-7-fluoro-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate is O=C(NC1C(=O)N(CC2C3CC4CC(C3)CC2C4)c2ccc(F)cc2N(c2ccccc2)C1=O)Oc1ccccc1.

What is the InChIKey of phenyl N-[1-(2-adamantylmethyl)-7-fluoro-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate?

The InChIKey is BWMOHMUJILJAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O4/c34-24-11-12-28-29(18-24)37(25-7-3-1-4-8-25)32(39)30(35-33(40)41-26-9-5-2-6-10-26)31(38)36(28)19-27-22-14-20-13-21(16-22)17-23(27)15-20/h1-12,18,20-23,27,30H,13-17,19H2,(H,35,40).

What are the key properties of phenyl N-[1-(2-adamantylmethyl)-7-fluoro-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate?

phenyl N-[1-(2-adamantylmethyl)-7-fluoro-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate has a molecular weight of 553.63 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[1-(2-adamantylmethyl)-7-fluoro-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 67748292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).