N-cycloheptyl-4,11-dimethyl-9-oxo-10-(4-phenylbutan-2-yl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C29H37N3O3 — CID 22521925

About N-cycloheptyl-4,11-dimethyl-9-oxo-10-(4-phenylbutan-2-yl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

N-cycloheptyl-4,11-dimethyl-9-oxo-10-(4-phenylbutan-2-yl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 22521925) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is N-cycloheptyl-4,11-dimethyl-9-oxo-10-(4-phenylbutan-2-yl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: N-cycloheptyl-4,11-dimethyl-9-oxo-10-(4-phenylbutan-2-yl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 22521925
• Molecular Formula: C29H37N3O3
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.28
• IUPAC Name: N-cycloheptyl-4,11-dimethyl-9-oxo-10-(4-phenylbutan-2-yl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: Cc1cc2c(cc3n2CC(C)(C(=O)NC2CCCCCC2)N(C(C)CCc2ccccc2)C3=O)o1
• InChI: InChI=1S/C29H37N3O3/c1-20(15-16-22-11-7-6-8-12-22)32-27(33)25-18-26-24(17-21(2)35-26)31(25)19-29(32,3)28(34)30-23-13-9-4-5-10-14-23/h6-8,11-12,17-18,20,23H,4-5,9-10,13-16,19H2,1-3H3,(H,30,34)
• InChIKey: BHYJSWXHCWFWID-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 67.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-4,11-dimethyl-9-oxo-10-(4-phenylbutan-2-yl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The IUPAC name of N-cycloheptyl-4,11-dimethyl-9-oxo-10-(4-phenylbutan-2-yl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 22521925) is N-cycloheptyl-4,11-dimethyl-9-oxo-10-(4-phenylbutan-2-yl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

What is the SMILES notation for N-cycloheptyl-4,11-dimethyl-9-oxo-10-(4-phenylbutan-2-yl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for N-cycloheptyl-4,11-dimethyl-9-oxo-10-(4-phenylbutan-2-yl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is Cc1cc2c(cc3n2CC(C)(C(=O)NC2CCCCCC2)N(C(C)CCc2ccccc2)C3=O)o1.

What is the InChIKey of N-cycloheptyl-4,11-dimethyl-9-oxo-10-(4-phenylbutan-2-yl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The InChIKey is BHYJSWXHCWFWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-20(15-16-22-11-7-6-8-12-22)32-27(33)25-18-26-24(17-21(2)35-26)31(25)19-29(32,3)28(34)30-23-13-9-4-5-10-14-23/h6-8,11-12,17-18,20,23H,4-5,9-10,13-16,19H2,1-3H3,(H,30,34).

What are the key properties of N-cycloheptyl-4,11-dimethyl-9-oxo-10-(4-phenylbutan-2-yl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

N-cycloheptyl-4,11-dimethyl-9-oxo-10-(4-phenylbutan-2-yl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 475.63 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cycloheptyl-4,11-dimethyl-9-oxo-10-(4-phenylbutan-2-yl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 22521925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).