N-[[3-[(3-hydroxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide

C28H22N2O4 — CID 126716799

About N-[[3-[(3-hydroxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide

N-[[3-[(3-hydroxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide (PubChem CID 126716799) has the molecular formula C28H22N2O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is N-[[3-[(3-hydroxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[(3-hydroxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
• PubChem CID: 126716799
• Molecular Formula: C28H22N2O4
• Molecular Weight: 450.49 g/mol
• Exact Mass: 450.16
• IUPAC Name: N-[[3-[(3-hydroxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
• SMILES: O=C(NCc1cccc(Cc2cccc(O)c2)c1)c1ccc2c(c1)NC(=O)c1ccccc1O2
• InChI: InChI=1S/C28H22N2O4/c31-22-8-4-6-19(15-22)13-18-5-3-7-20(14-18)17-29-27(32)21-11-12-26-24(16-21)30-28(33)23-9-1-2-10-25(23)34-26/h1-12,14-16,31H,13,17H2,(H,29,32)(H,30,33)
• InChIKey: BGEFZGUYCABNPQ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.49
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-hydroxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?

The IUPAC name of N-[[3-[(3-hydroxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide (CID 126716799) is N-[[3-[(3-hydroxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide.

What is the SMILES notation for N-[[3-[(3-hydroxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?

The canonical SMILES for N-[[3-[(3-hydroxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide is O=C(NCc1cccc(Cc2cccc(O)c2)c1)c1ccc2c(c1)NC(=O)c1ccccc1O2.

What is the InChIKey of N-[[3-[(3-hydroxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?

The InChIKey is BGEFZGUYCABNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O4/c31-22-8-4-6-19(15-22)13-18-5-3-7-20(14-18)17-29-27(32)21-11-12-26-24(16-21)30-28(33)23-9-1-2-10-25(23)34-26/h1-12,14-16,31H,13,17H2,(H,29,32)(H,30,33).

What are the key properties of N-[[3-[(3-hydroxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?

N-[[3-[(3-hydroxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide has a molecular weight of 450.49 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(3-hydroxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide is sourced from PubChem (CID 126716799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).