9-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

C31H31F2N3O3 — CID 123789372

About 9-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

9-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 123789372) has the molecular formula C31H31F2N3O3 and a molecular weight of 531.60 g/mol. Its IUPAC name is 9-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

• Compound Name: 9-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• PubChem CID: 123789372
• Molecular Formula: C31H31F2N3O3
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.23
• IUPAC Name: 9-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• SMILES: COc1ccc(NC(=O)N2CCCCN3C(CO)C(c4ccc(C#Cc5ccc(F)cc5F)cc4)C3C2)cc1
• InChI: InChI=1S/C31H31F2N3O3/c1-39-26-14-12-25(13-15-26)34-31(38)35-16-2-3-17-36-28(19-35)30(29(36)20-37)23-8-5-21(6-9-23)4-7-22-10-11-24(32)18-27(22)33/h5-6,8-15,18,28-30,37H,2-3,16-17,19-20H2,1H3,(H,34,38)
• InChIKey: FTTOFNLOOQMBOR-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The IUPAC name of 9-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 123789372) is 9-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

What is the SMILES notation for 9-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The canonical SMILES for 9-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is COc1ccc(NC(=O)N2CCCCN3C(CO)C(c4ccc(C#Cc5ccc(F)cc5F)cc4)C3C2)cc1.

What is the InChIKey of 9-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The InChIKey is FTTOFNLOOQMBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N3O3/c1-39-26-14-12-25(13-15-26)34-31(38)35-16-2-3-17-36-28(19-35)30(29(36)20-37)23-8-5-21(6-9-23)4-7-22-10-11-24(32)18-27(22)33/h5-6,8-15,18,28-30,37H,2-3,16-17,19-20H2,1H3,(H,34,38).

What are the key properties of 9-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

9-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 531.60 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 123789372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).