(1S,2R,5R,6R,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C31H38FN3O4 — CID 99748106

About (1S,2R,5R,6R,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6R,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99748106) has the molecular formula C31H38FN3O4 and a molecular weight of 535.66 g/mol. Its IUPAC name is (1S,2R,5R,6R,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5R,6R,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99748106
• Molecular Formula: C31H38FN3O4
• Molecular Weight: 535.66 g/mol
• Exact Mass: 535.28
• IUPAC Name: (1S,2R,5R,6R,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: C[C@@]12C=C[C@]3(O1)[C@H](C(=O)N(CCC1=CCCCC1)[C@H]3C(=O)NC1CCCCC1)[C@H]2C(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C31H38FN3O4/c1-30-17-18-31(39-30)25(24(30)27(36)33-23-14-12-21(32)13-15-23)29(38)35(19-16-20-8-4-2-5-9-20)26(31)28(37)34-22-10-6-3-7-11-22/h8,12-15,17-18,22,24-26H,2-7,9-11,16,19H2,1H3,(H,33,36)(H,34,37)/t24-,25-,26-,30-,31-/m0/s1
• InChIKey: KCEODKTXJVRTDR-ZUOFVQRFSA-N
• XLogP: 4.64
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.66
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5R,6R,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99748106) is (1S,2R,5R,6R,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1S,2R,5R,6R,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5R,6R,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C[C@@]12C=C[C@]3(O1)[C@H](C(=O)N(CCC1=CCCCC1)[C@H]3C(=O)NC1CCCCC1)[C@H]2C(=O)Nc1ccc(F)cc1.

What is the InChIKey of (1S,2R,5R,6R,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is KCEODKTXJVRTDR-ZUOFVQRFSA-N. The full InChI is InChI=1S/C31H38FN3O4/c1-30-17-18-31(39-30)25(24(30)27(36)33-23-14-12-21(32)13-15-23)29(38)35(19-16-20-8-4-2-5-9-20)26(31)28(37)34-22-10-6-3-7-11-22/h8,12-15,17-18,22,24-26H,2-7,9-11,16,19H2,1H3,(H,33,36)(H,34,37)/t24-,25-,26-,30-,31-/m0/s1.

What are the key properties of (1S,2R,5R,6R,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1S,2R,5R,6R,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 535.66 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6R,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99748106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).