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

C33H32FN3O4 — CID 18992994

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

phenyl N-[1-(1-adamantylmethyl)-7-fluoro-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate (PubChem CID 18992994) has the molecular formula C33H32FN3O4 and a molecular weight of 553.63 g/mol. Its IUPAC name is phenyl N-[1-(1-adamantylmethyl)-7-fluoro-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[1-(1-adamantylmethyl)-7-fluoro-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate
• PubChem CID: 18992994
• Molecular Formula: C33H32FN3O4
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.24
• IUPAC Name: phenyl N-[1-(1-adamantylmethyl)-7-fluoro-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate
• SMILES: O=C(NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccc(F)cc2N(c2ccccc2)C1=O)Oc1ccccc1
• InChI: InChI=1S/C33H32FN3O4/c34-24-11-12-27-28(16-24)37(25-7-3-1-4-8-25)31(39)29(35-32(40)41-26-9-5-2-6-10-26)30(38)36(27)20-33-17-21-13-22(18-33)15-23(14-21)19-33/h1-12,16,21-23,29H,13-15,17-20H2,(H,35,40)
• InChIKey: XBRNUIAASMGEME-UHFFFAOYSA-N
• XLogP: 6.21
• 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	6.21
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-(1-adamantylmethyl)-7-fluoro-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate?

The IUPAC name of phenyl N-[1-(1-adamantylmethyl)-7-fluoro-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate (CID 18992994) is phenyl N-[1-(1-adamantylmethyl)-7-fluoro-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate.

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

The canonical SMILES for phenyl N-[1-(1-adamantylmethyl)-7-fluoro-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate is O=C(NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccc(F)cc2N(c2ccccc2)C1=O)Oc1ccccc1.

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

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

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

phenyl N-[1-(1-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 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[1-(1-adamantylmethyl)-7-fluoro-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 18992994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).