(11S)-10-(4-chlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C25H28ClN3O3 — CID 129419731

About (11S)-10-(4-chlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

(11S)-10-(4-chlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 129419731) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is (11S)-10-(4-chlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: (11S)-10-(4-chlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 129419731
• Molecular Formula: C25H28ClN3O3
• Molecular Weight: 453.97 g/mol
• Exact Mass: 453.18
• IUPAC Name: (11S)-10-(4-chlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@]1(C)Cn2c(cc3occc32)C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H28ClN3O3/c1-15-5-4-6-19(16(15)2)27-24(31)25(3)14-28-20-11-12-32-22(20)13-21(28)23(30)29(25)18-9-7-17(26)8-10-18/h7-13,15-16,19H,4-6,14H2,1-3H3,(H,27,31)/t15-,16+,19+,25+/m1/s1
• InChIKey: UUZOGOBESKRLHC-TZCWUCCASA-N
• XLogP: 5.25
• TPSA: 67.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.97
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (11S)-10-(4-chlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The IUPAC name of (11S)-10-(4-chlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 129419731) is (11S)-10-(4-chlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

What is the SMILES notation for (11S)-10-(4-chlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for (11S)-10-(4-chlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@]1(C)Cn2c(cc3occc32)C(=O)N1c1ccc(Cl)cc1.

What is the InChIKey of (11S)-10-(4-chlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The InChIKey is UUZOGOBESKRLHC-TZCWUCCASA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-15-5-4-6-19(16(15)2)27-24(31)25(3)14-28-20-11-12-32-22(20)13-21(28)23(30)29(25)18-9-7-17(26)8-10-18/h7-13,15-16,19H,4-6,14H2,1-3H3,(H,27,31)/t15-,16+,19+,25+/m1/s1.

What are the key properties of (11S)-10-(4-chlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

(11S)-10-(4-chlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 453.97 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-10-(4-chlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 129419731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).