2-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide

C35H32N4O5 — CID 10841112

About 2-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide

2-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide (PubChem CID 10841112) has the molecular formula C35H32N4O5 and a molecular weight of 588.66 g/mol. Its IUPAC name is 2-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide
• PubChem CID: 10841112
• Molecular Formula: C35H32N4O5
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.24
• IUPAC Name: 2-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide
• SMILES: COc1ccc(N(C(=O)CN2C(=O)C(Cc3noc4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
• InChI: InChI=1S/C35H32N4O5/c1-23(2)38(25-17-19-26(43-3)20-18-25)33(40)22-37-30-14-8-9-15-31(30)39(24-11-5-4-6-12-24)35(42)28(34(37)41)21-29-27-13-7-10-16-32(27)44-36-29/h4-20,23,28H,21-22H2,1-3H3
• InChIKey: IHTFQIMRRQEUKB-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 96.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?

The IUPAC name of 2-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide (CID 10841112) is 2-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?

The canonical SMILES for 2-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide is COc1ccc(N(C(=O)CN2C(=O)C(Cc3noc4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1.

What is the InChIKey of 2-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?

The InChIKey is IHTFQIMRRQEUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O5/c1-23(2)38(25-17-19-26(43-3)20-18-25)33(40)22-37-30-14-8-9-15-31(30)39(24-11-5-4-6-12-24)35(42)28(34(37)41)21-29-27-13-7-10-16-32(27)44-36-29/h4-20,23,28H,21-22H2,1-3H3.

What are the key properties of 2-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?

2-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide has a molecular weight of 588.66 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide is sourced from PubChem (CID 10841112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).