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

C25H28ClN3O3 — CID 92721343

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

(11S)-10-[(3-chlorophenyl)methyl]-N-cycloheptyl-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 92721343) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is (11S)-10-[(3-chlorophenyl)methyl]-N-cycloheptyl-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-[(3-chlorophenyl)methyl]-N-cycloheptyl-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 92721343
• Molecular Formula: C25H28ClN3O3
• Molecular Weight: 453.97 g/mol
• Exact Mass: 453.18
• IUPAC Name: (11S)-10-[(3-chlorophenyl)methyl]-N-cycloheptyl-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@@]1(C(=O)NC2CCCCCC2)Cn2c(cc3occc32)C(=O)N1Cc1cccc(Cl)c1
• InChI: InChI=1S/C25H28ClN3O3/c1-25(24(31)27-19-9-4-2-3-5-10-19)16-28-20-11-12-32-22(20)14-21(28)23(30)29(25)15-17-7-6-8-18(26)13-17/h6-8,11-14,19H,2-5,9-10,15-16H2,1H3,(H,27,31)/t25-/m0/s1
• InChIKey: XOYQDJKAGBONMG-VWLOTQADSA-N
• XLogP: 5.14
• TPSA: 67.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.97
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (11S)-10-[(3-chlorophenyl)methyl]-N-cycloheptyl-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-[(3-chlorophenyl)methyl]-N-cycloheptyl-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 92721343) is (11S)-10-[(3-chlorophenyl)methyl]-N-cycloheptyl-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-[(3-chlorophenyl)methyl]-N-cycloheptyl-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-[(3-chlorophenyl)methyl]-N-cycloheptyl-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@@]1(C(=O)NC2CCCCCC2)Cn2c(cc3occc32)C(=O)N1Cc1cccc(Cl)c1.

What is the InChIKey of (11S)-10-[(3-chlorophenyl)methyl]-N-cycloheptyl-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 XOYQDJKAGBONMG-VWLOTQADSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-25(24(31)27-19-9-4-2-3-5-10-19)16-28-20-11-12-32-22(20)14-21(28)23(30)29(25)15-17-7-6-8-18(26)13-17/h6-8,11-14,19H,2-5,9-10,15-16H2,1H3,(H,27,31)/t25-/m0/s1.

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

(11S)-10-[(3-chlorophenyl)methyl]-N-cycloheptyl-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 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-10-[(3-chlorophenyl)methyl]-N-cycloheptyl-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 92721343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).