(5R,7S)-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About (5R,7S)-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(5R,7S)-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049746) has the molecular formula C32H36FN3O5 and a molecular weight of 561.65 g/mol. Its IUPAC name is (5R,7S)-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5R,7S)-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	87049746
Molecular Formula	C32H36FN3O5
Molecular Weight	561.65 g/mol
Exact Mass	561.26
IUPAC Name	(5R,7S)-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	CCOc1ccc(NC(=O)C2[C@@H]3C=CC4(O3)C(C(=O)NC3CCCCC3C)N(Cc3ccc(F)cc3)C(=O)[C@H]24)cc1
InChI	InChI=1S/C32H36FN3O5/c1-3-40-23-14-12-22(13-15-23)34-29(37)26-25-16-17-32(41-25)27(26)31(39)36(18-20-8-10-21(33)11-9-20)28(32)30(38)35-24-7-5-4-6-19(24)2/h8-17,19,24-28H,3-7,18H2,1-2H3,(H,34,37)(H,35,38)/t19?,24?,25-,26?,27-,28?,32?/m0/s1
InChIKey	GYZJNUNNMFAYDW-KORNSKROSA-N
XLogP	4.21
TPSA	96.97 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5R,7S)-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049746) is (5R,7S)-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (5R,7S)-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (5R,7S)-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCOc1ccc(NC(=O)C2[C@@H]3C=CC4(O3)C(C(=O)NC3CCCCC3C)N(Cc3ccc(F)cc3)C(=O)[C@H]24)cc1.

What is the InChIKey of (5R,7S)-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is GYZJNUNNMFAYDW-KORNSKROSA-N. The full InChI is InChI=1S/C32H36FN3O5/c1-3-40-23-14-12-22(13-15-23)34-29(37)26-25-16-17-32(41-25)27(26)31(39)36(18-20-8-10-21(33)11-9-20)28(32)30(38)35-24-7-5-4-6-19(24)2/h8-17,19,24-28H,3-7,18H2,1-2H3,(H,34,37)(H,35,38)/t19?,24?,25-,26?,27-,28?,32?/m0/s1.

What are the key properties of (5R,7S)-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(5R,7S)-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 561.65 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).