tert-butyl N-[1-[[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C30H31FN4O4 — CID 14208221

About tert-butyl N-[1-[[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 14208221) has the molecular formula C30H31FN4O4 and a molecular weight of 530.60 g/mol. Its IUPAC name is tert-butyl N-[1-[[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 14208221
• Molecular Formula: C30H31FN4O4
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.23
• IUPAC Name: tert-butyl N-[1-[[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CN1C(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)N=C(c2ccccc2F)c2ccccc21
• InChI: InChI=1S/C30H31FN4O4/c1-30(2,3)39-29(38)32-23(18-19-12-6-5-7-13-19)27(36)34-26-28(37)35(4)24-17-11-9-15-21(24)25(33-26)20-14-8-10-16-22(20)31/h5-17,23,26H,18H2,1-4H3,(H,32,38)(H,34,36)
• InChIKey: RRZKRPHYMGDLBB-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 100.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 14208221) is tert-butyl N-[1-[[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CN1C(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)N=C(c2ccccc2F)c2ccccc21.

What is the InChIKey of tert-butyl N-[1-[[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is RRZKRPHYMGDLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O4/c1-30(2,3)39-29(38)32-23(18-19-12-6-5-7-13-19)27(36)34-26-28(37)35(4)24-17-11-9-15-21(24)25(33-26)20-14-8-10-16-22(20)31/h5-17,23,26H,18H2,1-4H3,(H,32,38)(H,34,36).

What are the key properties of tert-butyl N-[1-[[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 530.60 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 14208221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).