N-[12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide

C30H23Cl2N5O3 — CID 155445873

About N-[12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide

N-[12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide (PubChem CID 155445873) has the molecular formula C30H23Cl2N5O3 and a molecular weight of 572.45 g/mol. Its IUPAC name is N-[12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide
• PubChem CID: 155445873
• Molecular Formula: C30H23Cl2N5O3
• Molecular Weight: 572.45 g/mol
• Exact Mass: 571.12
• IUPAC Name: N-[12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)Nc1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C3
• InChI: InChI=1S/C30H23Cl2N5O3/c31-23-12-11-20(16-24(23)32)29(39)35-14-13-22-26(18-35)37-28(36(30(22)40)21-9-5-2-6-10-21)25(17-33-37)34-27(38)15-19-7-3-1-4-8-19/h1-12,16-17H,13-15,18H2,(H,34,38)
• InChIKey: FVUDNPVLECGUNP-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 88.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.45
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide?

The IUPAC name of N-[12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide (CID 155445873) is N-[12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide.

What is the SMILES notation for N-[12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide?

The canonical SMILES for N-[12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C3.

What is the InChIKey of N-[12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide?

The InChIKey is FVUDNPVLECGUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2N5O3/c31-23-12-11-20(16-24(23)32)29(39)35-14-13-22-26(18-35)37-28(36(30(22)40)21-9-5-2-6-10-21)25(17-33-37)34-27(38)15-19-7-3-1-4-8-19/h1-12,16-17H,13-15,18H2,(H,34,38).

What are the key properties of N-[12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide?

N-[12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide has a molecular weight of 572.45 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide is sourced from PubChem (CID 155445873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).