(3Z,8R,9S)-9-[4-(3-chloro-2-methylphenyl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene

C30H30ClF3N2O3S — CID 167269125

About (3Z,8R,9S)-9-[4-(3-chloro-2-methylphenyl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene

(3Z,8R,9S)-9-[4-(3-chloro-2-methylphenyl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene (PubChem CID 167269125) has the molecular formula C30H30ClF3N2O3S and a molecular weight of 591.10 g/mol. Its IUPAC name is (3Z,8R,9S)-9-[4-(3-chloro-2-methylphenyl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene.

Molecular Properties

• Compound Name: (3Z,8R,9S)-9-[4-(3-chloro-2-methylphenyl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene
• PubChem CID: 167269125
• Molecular Formula: C30H30ClF3N2O3S
• Molecular Weight: 591.10 g/mol
• Exact Mass: 590.16
• IUPAC Name: (3Z,8R,9S)-9-[4-(3-chloro-2-methylphenyl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene
• SMILES: COCC1[C@@H](c2ccc(-c3cccc(Cl)c3C)cc2)[C@@H]2CN(S(=O)(=O)c3ccccc3C(F)(F)F)C/C=C\CN12
• InChI: InChI=1S/C30H30ClF3N2O3S/c1-20-23(8-7-10-25(20)31)21-12-14-22(15-13-21)29-26-18-35(16-5-6-17-36(26)27(29)19-39-2)40(37,38)28-11-4-3-9-24(28)30(32,33)34/h3-15,26-27,29H,16-19H2,1-2H3/b6-5-/t26-,27?,29-/m0/s1
• InChIKey: MGMYEFRGGAREEC-CGLSVTSVSA-N
• XLogP: 6.38
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.10
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
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 (3Z,8R,9S)-9-[4-(3-chloro-2-methylphenyl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene?

The IUPAC name of (3Z,8R,9S)-9-[4-(3-chloro-2-methylphenyl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene (CID 167269125) is (3Z,8R,9S)-9-[4-(3-chloro-2-methylphenyl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene.

What is the SMILES notation for (3Z,8R,9S)-9-[4-(3-chloro-2-methylphenyl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene?

The canonical SMILES for (3Z,8R,9S)-9-[4-(3-chloro-2-methylphenyl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene is COCC1[C@@H](c2ccc(-c3cccc(Cl)c3C)cc2)[C@@H]2CN(S(=O)(=O)c3ccccc3C(F)(F)F)C/C=C\CN12.

What is the InChIKey of (3Z,8R,9S)-9-[4-(3-chloro-2-methylphenyl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene?

The InChIKey is MGMYEFRGGAREEC-CGLSVTSVSA-N. The full InChI is InChI=1S/C30H30ClF3N2O3S/c1-20-23(8-7-10-25(20)31)21-12-14-22(15-13-21)29-26-18-35(16-5-6-17-36(26)27(29)19-39-2)40(37,38)28-11-4-3-9-24(28)30(32,33)34/h3-15,26-27,29H,16-19H2,1-2H3/b6-5-/t26-,27?,29-/m0/s1.

What are the key properties of (3Z,8R,9S)-9-[4-(3-chloro-2-methylphenyl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene?

(3Z,8R,9S)-9-[4-(3-chloro-2-methylphenyl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene has a molecular weight of 591.10 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,8R,9S)-9-[4-(3-chloro-2-methylphenyl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene is sourced from PubChem (CID 167269125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).