N-(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)-4-(iodomethyl)benzamide

C29H29IN2O6 — CID 10145900

About N-(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)-4-(iodomethyl)benzamide

N-(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)-4-(iodomethyl)benzamide (PubChem CID 10145900) has the molecular formula C29H29IN2O6 and a molecular weight of 628.46 g/mol. Its IUPAC name is N-(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)-4-(iodomethyl)benzamide.

Molecular Properties

• Compound Name: N-(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)-4-(iodomethyl)benzamide
• PubChem CID: 10145900
• Molecular Formula: C29H29IN2O6
• Molecular Weight: 628.46 g/mol
• Exact Mass: 628.11
• IUPAC Name: N-(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)-4-(iodomethyl)benzamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NC(=O)c3ccc(CI)cc3)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C29H29IN2O6/c1-16(33)31-22-11-9-19-13-25(36-2)27(37-3)28(38-4)26(19)20-10-12-23(24(34)14-21(20)22)32-29(35)18-7-5-17(15-30)6-8-18/h5-8,10,12-14,22H,9,11,15H2,1-4H3,(H,31,33)(H,32,34,35)
• InChIKey: HEUMLKFGAMVREN-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.46
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)-4-(iodomethyl)benzamide?

The IUPAC name of N-(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)-4-(iodomethyl)benzamide (CID 10145900) is N-(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)-4-(iodomethyl)benzamide.

What is the SMILES notation for N-(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)-4-(iodomethyl)benzamide?

The canonical SMILES for N-(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)-4-(iodomethyl)benzamide is COc1cc2c(c(OC)c1OC)-c1ccc(NC(=O)c3ccc(CI)cc3)c(=O)cc1C(NC(C)=O)CC2.

What is the InChIKey of N-(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)-4-(iodomethyl)benzamide?

The InChIKey is HEUMLKFGAMVREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29IN2O6/c1-16(33)31-22-11-9-19-13-25(36-2)27(37-3)28(38-4)26(19)20-10-12-23(24(34)14-21(20)22)32-29(35)18-7-5-17(15-30)6-8-18/h5-8,10,12-14,22H,9,11,15H2,1-4H3,(H,31,33)(H,32,34,35).

What are the key properties of N-(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)-4-(iodomethyl)benzamide?

N-(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)-4-(iodomethyl)benzamide has a molecular weight of 628.46 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)-4-(iodomethyl)benzamide is sourced from PubChem (CID 10145900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).