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

C32H42ClFN4O4 — CID 99751290

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

(1S,2R,5R,6R,7S)-3-[2-(azepan-1-yl)ethyl]-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99751290) has the molecular formula C32H42ClFN4O4 and a molecular weight of 601.16 g/mol. Its IUPAC name is (1S,2R,5R,6R,7S)-3-[2-(azepan-1-yl)ethyl]-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-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-(azepan-1-yl)ethyl]-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99751290
• Molecular Formula: C32H42ClFN4O4
• Molecular Weight: 601.16 g/mol
• Exact Mass: 600.29
• IUPAC Name: (1S,2R,5R,6R,7S)-3-[2-(azepan-1-yl)ethyl]-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(CCN2CCCCCC2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(F)c(Cl)c3)[C@@H]3C=C[C@]21O3
• InChI: InChI=1S/C32H42ClFN4O4/c1-19-8-7-9-24(20(19)2)36-30(40)28-32-13-12-25(42-32)26(29(39)35-21-10-11-23(34)22(33)18-21)27(32)31(41)38(28)17-16-37-14-5-3-4-6-15-37/h10-13,18-20,24-28H,3-9,14-17H2,1-2H3,(H,35,39)(H,36,40)/t19-,20-,24+,25+,26+,27+,28+,32+/m1/s1
• InChIKey: KUDBMGQKKNYRNT-DODMYCLBSA-N
• XLogP: 4.39
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.16
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(azepan-1-yl)ethyl]-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-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-(azepan-1-yl)ethyl]-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99751290) is (1S,2R,5R,6R,7S)-3-[2-(azepan-1-yl)ethyl]-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-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-(azepan-1-yl)ethyl]-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-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-(azepan-1-yl)ethyl]-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(CCN2CCCCCC2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(F)c(Cl)c3)[C@@H]3C=C[C@]21O3.

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

The InChIKey is KUDBMGQKKNYRNT-DODMYCLBSA-N. The full InChI is InChI=1S/C32H42ClFN4O4/c1-19-8-7-9-24(20(19)2)36-30(40)28-32-13-12-25(42-32)26(29(39)35-21-10-11-23(34)22(33)18-21)27(32)31(41)38(28)17-16-37-14-5-3-4-6-15-37/h10-13,18-20,24-28H,3-9,14-17H2,1-2H3,(H,35,39)(H,36,40)/t19-,20-,24+,25+,26+,27+,28+,32+/m1/s1.

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

(1S,2R,5R,6R,7S)-3-[2-(azepan-1-yl)ethyl]-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 601.16 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6R,7S)-3-[2-(azepan-1-yl)ethyl]-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99751290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).