(1R,9S,13S)-N-(2,4-dimethylphenyl)-9-methyl-10-(2-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide

C27H27N3O3 — CID 98197188

About (1R,9S,13S)-N-(2,4-dimethylphenyl)-9-methyl-10-(2-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide

(1R,9S,13S)-N-(2,4-dimethylphenyl)-9-methyl-10-(2-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide (PubChem CID 98197188) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is (1R,9S,13S)-N-(2,4-dimethylphenyl)-9-methyl-10-(2-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide.

Molecular Properties

• Compound Name: (1R,9S,13S)-N-(2,4-dimethylphenyl)-9-methyl-10-(2-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
• PubChem CID: 98197188
• Molecular Formula: C27H27N3O3
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.21
• IUPAC Name: (1R,9S,13S)-N-(2,4-dimethylphenyl)-9-methyl-10-(2-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
• SMILES: Cc1ccc(NC(=O)[C@H]2[C@H]3NC(=O)N(c4ccccc4C)[C@@]2(C)Oc2ccccc23)c(C)c1
• InChI: InChI=1S/C27H27N3O3/c1-16-13-14-20(18(3)15-16)28-25(31)23-24-19-10-6-8-12-22(19)33-27(23,4)30(26(32)29-24)21-11-7-5-9-17(21)2/h5-15,23-24H,1-4H3,(H,28,31)(H,29,32)/t23-,24+,27+/m1/s1
• InChIKey: YJWJKGCDYMEKKK-DXBVXKBHSA-N
• XLogP: 5.25
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R,9S,13S)-N-(2,4-dimethylphenyl)-9-methyl-10-(2-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?

The IUPAC name of (1R,9S,13S)-N-(2,4-dimethylphenyl)-9-methyl-10-(2-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide (CID 98197188) is (1R,9S,13S)-N-(2,4-dimethylphenyl)-9-methyl-10-(2-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide.

What is the SMILES notation for (1R,9S,13S)-N-(2,4-dimethylphenyl)-9-methyl-10-(2-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?

The canonical SMILES for (1R,9S,13S)-N-(2,4-dimethylphenyl)-9-methyl-10-(2-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide is Cc1ccc(NC(=O)[C@H]2[C@H]3NC(=O)N(c4ccccc4C)[C@@]2(C)Oc2ccccc23)c(C)c1.

What is the InChIKey of (1R,9S,13S)-N-(2,4-dimethylphenyl)-9-methyl-10-(2-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?

The InChIKey is YJWJKGCDYMEKKK-DXBVXKBHSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-16-13-14-20(18(3)15-16)28-25(31)23-24-19-10-6-8-12-22(19)33-27(23,4)30(26(32)29-24)21-11-7-5-9-17(21)2/h5-15,23-24H,1-4H3,(H,28,31)(H,29,32)/t23-,24+,27+/m1/s1.

What are the key properties of (1R,9S,13S)-N-(2,4-dimethylphenyl)-9-methyl-10-(2-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?

(1R,9S,13S)-N-(2,4-dimethylphenyl)-9-methyl-10-(2-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,13S)-N-(2,4-dimethylphenyl)-9-methyl-10-(2-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide is sourced from PubChem (CID 98197188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).