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

C30H37ClFN3O4 — CID 129437110

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

(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-fluorophenyl)-3-cyclohexyl-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129437110) has the molecular formula C30H37ClFN3O4 and a molecular weight of 558.09 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-fluorophenyl)-3-cyclohexyl-2-N-[(1S,2S,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,6S,7S)-6-N-(3-chloro-4-fluorophenyl)-3-cyclohexyl-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129437110
• Molecular Formula: C30H37ClFN3O4
• Molecular Weight: 558.09 g/mol
• Exact Mass: 557.25
• IUPAC Name: (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-fluorophenyl)-3-cyclohexyl-2-N-[(1S,2S,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(C2CCCCC2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(F)c(Cl)c3)[C@@H]3C=C[C@]21O3
• InChI: InChI=1S/C30H37ClFN3O4/c1-16-7-6-10-22(17(16)2)34-28(37)26-30-14-13-23(39-30)24(27(36)33-18-11-12-21(32)20(31)15-18)25(30)29(38)35(26)19-8-4-3-5-9-19/h11-17,19,22-26H,3-10H2,1-2H3,(H,33,36)(H,34,37)/t16-,17+,22+,23+,24-,25+,26+,30+/m1/s1
• InChIKey: VYINGEGMJZCSJA-ZANUMZRNSA-N
• XLogP: 4.84
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.09
LogP ≤ 5	4.84
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,6S,7S)-6-N-(3-chloro-4-fluorophenyl)-3-cyclohexyl-2-N-[(1S,2S,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,6S,7S)-6-N-(3-chloro-4-fluorophenyl)-3-cyclohexyl-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129437110) is (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-fluorophenyl)-3-cyclohexyl-2-N-[(1S,2S,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,6S,7S)-6-N-(3-chloro-4-fluorophenyl)-3-cyclohexyl-2-N-[(1S,2S,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,6S,7S)-6-N-(3-chloro-4-fluorophenyl)-3-cyclohexyl-2-N-[(1S,2S,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(C2CCCCC2)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,6S,7S)-6-N-(3-chloro-4-fluorophenyl)-3-cyclohexyl-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is VYINGEGMJZCSJA-ZANUMZRNSA-N. The full InChI is InChI=1S/C30H37ClFN3O4/c1-16-7-6-10-22(17(16)2)34-28(37)26-30-14-13-23(39-30)24(27(36)33-18-11-12-21(32)20(31)15-18)25(30)29(38)35(26)19-8-4-3-5-9-19/h11-17,19,22-26H,3-10H2,1-2H3,(H,33,36)(H,34,37)/t16-,17+,22+,23+,24-,25+,26+,30+/m1/s1.

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

(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-fluorophenyl)-3-cyclohexyl-2-N-[(1S,2S,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 558.09 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-fluorophenyl)-3-cyclohexyl-2-N-[(1S,2S,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 129437110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).