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

C30H32ClFN4O4 — CID 100606165

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

(1S,2R,5S,6R,7R)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 100606165) has the molecular formula C30H32ClFN4O4 and a molecular weight of 567.06 g/mol. Its IUPAC name is (1S,2R,5S,6R,7R)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5S,6R,7R)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 100606165
• Molecular Formula: C30H32ClFN4O4
• Molecular Weight: 567.06 g/mol
• Exact Mass: 566.21
• IUPAC Name: (1S,2R,5S,6R,7R)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(pyridin-3-ylmethyl)-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(Cc2cccnc2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(F)c(Cl)c3)[C@H]3C=C[C@@]12O3
• InChI: InChI=1S/C30H32ClFN4O4/c1-16-5-3-7-22(17(16)2)35-28(38)26-30-11-10-23(40-30)24(27(37)34-19-8-9-21(32)20(31)13-19)25(30)29(39)36(26)15-18-6-4-12-33-14-18/h4,6,8-14,16-17,22-26H,3,5,7,15H2,1-2H3,(H,34,37)(H,35,38)/t16-,17+,22+,23-,24+,25-,26+,30+/m1/s1
• InChIKey: MZDZUXXODGJUCA-ZWKKBQKPSA-N
• XLogP: 4.10
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.06
LogP ≤ 5	4.10
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,5S,6R,7R)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5S,6R,7R)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 100606165) is (1S,2R,5S,6R,7R)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1S,2R,5S,6R,7R)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5S,6R,7R)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(pyridin-3-ylmethyl)-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(Cc2cccnc2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(F)c(Cl)c3)[C@H]3C=C[C@@]12O3.

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

The InChIKey is MZDZUXXODGJUCA-ZWKKBQKPSA-N. The full InChI is InChI=1S/C30H32ClFN4O4/c1-16-5-3-7-22(17(16)2)35-28(38)26-30-11-10-23(40-30)24(27(37)34-19-8-9-21(32)20(31)13-19)25(30)29(39)36(26)15-18-6-4-12-33-14-18/h4,6,8-14,16-17,22-26H,3,5,7,15H2,1-2H3,(H,34,37)(H,35,38)/t16-,17+,22+,23-,24+,25-,26+,30+/m1/s1.

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

(1S,2R,5S,6R,7R)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 567.06 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,6R,7R)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 100606165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).