(1S,9S,13R)-10-benzyl-4-chloro-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

C25H21Cl2N3O3 — CID 95796574

About (1S,9S,13R)-10-benzyl-4-chloro-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

(1S,9S,13R)-10-benzyl-4-chloro-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 95796574) has the molecular formula C25H21Cl2N3O3 and a molecular weight of 482.37 g/mol. Its IUPAC name is (1S,9S,13R)-10-benzyl-4-chloro-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

Molecular Properties

• Compound Name: (1S,9S,13R)-10-benzyl-4-chloro-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
• PubChem CID: 95796574
• Molecular Formula: C25H21Cl2N3O3
• Molecular Weight: 482.37 g/mol
• Exact Mass: 481.10
• IUPAC Name: (1S,9S,13R)-10-benzyl-4-chloro-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
• SMILES: C[C@@]12Oc3ccc(Cl)cc3[C@@H](NC(=O)N1Cc1ccccc1)[C@H]2C(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C25H21Cl2N3O3/c1-25-21(23(31)28-18-10-7-16(26)8-11-18)22(19-13-17(27)9-12-20(19)33-25)29-24(32)30(25)14-15-5-3-2-4-6-15/h2-13,21-22H,14H2,1H3,(H,28,31)(H,29,32)/t21-,22+,25-/m0/s1
• InChIKey: QZCPCWWQZNYQLY-FBLLAGFSSA-N
• XLogP: 5.62
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.37
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S,9S,13R)-10-benzyl-4-chloro-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

The IUPAC name of (1S,9S,13R)-10-benzyl-4-chloro-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 95796574) is (1S,9S,13R)-10-benzyl-4-chloro-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

What is the SMILES notation for (1S,9S,13R)-10-benzyl-4-chloro-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

The canonical SMILES for (1S,9S,13R)-10-benzyl-4-chloro-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is C[C@@]12Oc3ccc(Cl)cc3[C@@H](NC(=O)N1Cc1ccccc1)[C@H]2C(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of (1S,9S,13R)-10-benzyl-4-chloro-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

The InChIKey is QZCPCWWQZNYQLY-FBLLAGFSSA-N. The full InChI is InChI=1S/C25H21Cl2N3O3/c1-25-21(23(31)28-18-10-7-16(26)8-11-18)22(19-13-17(27)9-12-20(19)33-25)29-24(32)30(25)14-15-5-3-2-4-6-15/h2-13,21-22H,14H2,1H3,(H,28,31)(H,29,32)/t21-,22+,25-/m0/s1.

What are the key properties of (1S,9S,13R)-10-benzyl-4-chloro-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

(1S,9S,13R)-10-benzyl-4-chloro-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide has a molecular weight of 482.37 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S,13R)-10-benzyl-4-chloro-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is sourced from PubChem (CID 95796574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).