N-[3-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]phenyl]acetamide

C32H23N3O4 — CID 11858528

About N-[3-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]phenyl]acetamide

N-[3-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]phenyl]acetamide (PubChem CID 11858528) has the molecular formula C32H23N3O4 and a molecular weight of 513.55 g/mol. Its IUPAC name is N-[3-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]phenyl]acetamide
• PubChem CID: 11858528
• Molecular Formula: C32H23N3O4
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.17
• IUPAC Name: N-[3-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(Nc2ccc3c4c2C(=O)c2ccccc2-c4c(C(=O)c2ccccc2)c(=O)n3C)c1
• InChI: InChI=1S/C32H23N3O4/c1-18(36)33-20-11-8-12-21(17-20)34-24-15-16-25-28-26(22-13-6-7-14-23(22)31(38)27(24)28)29(32(39)35(25)2)30(37)19-9-4-3-5-10-19/h3-17,34H,1-2H3,(H,33,36)
• InChIKey: SDVJBYPIMVGSKD-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 97.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]phenyl]acetamide?

The IUPAC name of N-[3-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]phenyl]acetamide (CID 11858528) is N-[3-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]phenyl]acetamide.

What is the SMILES notation for N-[3-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]phenyl]acetamide?

The canonical SMILES for N-[3-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2ccc3c4c2C(=O)c2ccccc2-c4c(C(=O)c2ccccc2)c(=O)n3C)c1.

What is the InChIKey of N-[3-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]phenyl]acetamide?

The InChIKey is SDVJBYPIMVGSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N3O4/c1-18(36)33-20-11-8-12-21(17-20)34-24-15-16-25-28-26(22-13-6-7-14-23(22)31(38)27(24)28)29(32(39)35(25)2)30(37)19-9-4-3-5-10-19/h3-17,34H,1-2H3,(H,33,36).

What are the key properties of N-[3-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]phenyl]acetamide?

N-[3-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]phenyl]acetamide has a molecular weight of 513.55 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]phenyl]acetamide is sourced from PubChem (CID 11858528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).