3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About 3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 46504002) has the molecular formula C36H44N4O5 and a molecular weight of 612.77 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	46504002
Molecular Formula	C36H44N4O5
Molecular Weight	612.77 g/mol
Exact Mass	612.33
IUPAC Name	3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	O=C(Nc1ccc(Oc2ccccc2)cc1)C1C2C=CC3(O2)C1C(=O)N(CCN1CCCCCC1)C3C(=O)NC1CCCCC1
InChI	InChI=1S/C36H44N4O5/c41-33(37-26-15-17-28(18-16-26)44-27-13-7-4-8-14-27)30-29-19-20-36(45-29)31(30)35(43)40(24-23-39-21-9-1-2-10-22-39)32(36)34(42)38-25-11-5-3-6-12-25/h4,7-8,13-20,25,29-32H,1-3,5-6,9-12,21-24H2,(H,37,41)(H,38,42)
InChIKey	ZMIWEUNEKDAFCW-UHFFFAOYSA-N
XLogP	4.89
TPSA	100.21 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 46504002) is 3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for 3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is O=C(Nc1ccc(Oc2ccccc2)cc1)C1C2C=CC3(O2)C1C(=O)N(CCN1CCCCCC1)C3C(=O)NC1CCCCC1.

What is the InChIKey of 3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is ZMIWEUNEKDAFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O5/c41-33(37-26-15-17-28(18-16-26)44-27-13-7-4-8-14-27)30-29-19-20-36(45-29)31(30)35(43)40(24-23-39-21-9-1-2-10-22-39)32(36)34(42)38-25-11-5-3-6-12-25/h4,7-8,13-20,25,29-32H,1-3,5-6,9-12,21-24H2,(H,37,41)(H,38,42).

What are the key properties of 3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 612.77 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 46504002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).