(1S,2R,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-fluorophenyl)-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

C32H33ClFN3O6 — CID 100606463

About (1S,2R,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-fluorophenyl)-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,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-fluorophenyl)-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 100606463) has the molecular formula C32H33ClFN3O6 and a molecular weight of 610.08 g/mol. Its IUPAC name is (1S,2R,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-fluorophenyl)-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,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-fluorophenyl)-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: 100606463
• Molecular Formula: C32H33ClFN3O6
• Molecular Weight: 610.08 g/mol
• Exact Mass: 609.20
• IUPAC Name: (1S,2R,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-fluorophenyl)-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(Cc2ccc3c(c2)OCO3)C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(F)c(Cl)c3)[C@H]3C=C[C@@]12O3
• InChI: InChI=1S/C32H33ClFN3O6/c1-16-4-3-5-22(17(16)2)36-30(39)28-32-11-10-24(43-32)26(29(38)35-19-7-8-21(34)20(33)13-19)27(32)31(40)37(28)14-18-6-9-23-25(12-18)42-15-41-23/h6-13,16-17,22,24,26-28H,3-5,14-15H2,1-2H3,(H,35,38)(H,36,39)/t16-,17+,22+,24-,26+,27-,28+,32+/m1/s1
• InChIKey: BIKLKMNEQZRRRD-LSCPMSJLSA-N
• XLogP: 4.44
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.08
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-fluorophenyl)-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,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-fluorophenyl)-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 100606463) is (1S,2R,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-fluorophenyl)-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,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-fluorophenyl)-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,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-fluorophenyl)-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(Cc2ccc3c(c2)OCO3)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)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-fluorophenyl)-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 BIKLKMNEQZRRRD-LSCPMSJLSA-N. The full InChI is InChI=1S/C32H33ClFN3O6/c1-16-4-3-5-22(17(16)2)36-30(39)28-32-11-10-24(43-32)26(29(38)35-19-7-8-21(34)20(33)13-19)27(32)31(40)37(28)14-18-6-9-23-25(12-18)42-15-41-23/h6-13,16-17,22,24,26-28H,3-5,14-15H2,1-2H3,(H,35,38)(H,36,39)/t16-,17+,22+,24-,26+,27-,28+,32+/m1/s1.

What are the key properties of (1S,2R,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-fluorophenyl)-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,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-fluorophenyl)-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 610.08 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-fluorophenyl)-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 100606463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).