benzyl N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]carbamate

C31H26N4O4 — CID 22354571

About benzyl N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]carbamate

benzyl N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]carbamate (PubChem CID 22354571) has the molecular formula C31H26N4O4 and a molecular weight of 518.57 g/mol. Its IUPAC name is benzyl N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]carbamate
• PubChem CID: 22354571
• Molecular Formula: C31H26N4O4
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.20
• IUPAC Name: benzyl N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]carbamate
• SMILES: Cc1ccccc1C(=O)CN1C(=O)C(NC(=O)OCc2ccccc2)N=C(c2ccncc2)c2ccccc21
• InChI: InChI=1S/C31H26N4O4/c1-21-9-5-6-12-24(21)27(36)19-35-26-14-8-7-13-25(26)28(23-15-17-32-18-16-23)33-29(30(35)37)34-31(38)39-20-22-10-3-2-4-11-22/h2-18,29H,19-20H2,1H3,(H,34,38)
• InChIKey: OYTLVFQQFCWHNE-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 100.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]carbamate?

The IUPAC name of benzyl N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]carbamate (CID 22354571) is benzyl N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]carbamate?

The canonical SMILES for benzyl N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]carbamate is Cc1ccccc1C(=O)CN1C(=O)C(NC(=O)OCc2ccccc2)N=C(c2ccncc2)c2ccccc21.

What is the InChIKey of benzyl N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]carbamate?

The InChIKey is OYTLVFQQFCWHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O4/c1-21-9-5-6-12-24(21)27(36)19-35-26-14-8-7-13-25(26)28(23-15-17-32-18-16-23)33-29(30(35)37)34-31(38)39-20-22-10-3-2-4-11-22/h2-18,29H,19-20H2,1H3,(H,34,38).

What are the key properties of benzyl N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]carbamate?

benzyl N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]carbamate has a molecular weight of 518.57 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 22354571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).