(8R,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

C26H29F2N3O3 — CID 54667315

About (8R,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

(8R,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54667315) has the molecular formula C26H29F2N3O3 and a molecular weight of 469.53 g/mol. Its IUPAC name is (8R,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

• Compound Name: (8R,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• PubChem CID: 54667315
• Molecular Formula: C26H29F2N3O3
• Molecular Weight: 469.53 g/mol
• Exact Mass: 469.22
• IUPAC Name: (8R,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• SMILES: COCC#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)Nc4cc(F)ccc4F)C[C@@H]23)cc1
• InChI: InChI=1S/C26H29F2N3O3/c1-34-14-4-5-18-6-8-19(9-7-18)25-23-16-30(12-2-3-13-31(23)24(25)17-32)26(33)29-22-15-20(27)10-11-21(22)28/h6-11,15,23-25,32H,2-3,12-14,16-17H2,1H3,(H,29,33)/t23-,24-,25-/m0/s1
• InChIKey: XDJTVHVEUURLDZ-SDHOMARFSA-N
• XLogP: 3.42
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.53
LogP ≤ 5	3.42
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 (8R,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The IUPAC name of (8R,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 54667315) is (8R,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

What is the SMILES notation for (8R,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The canonical SMILES for (8R,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is COCC#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)Nc4cc(F)ccc4F)C[C@@H]23)cc1.

What is the InChIKey of (8R,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The InChIKey is XDJTVHVEUURLDZ-SDHOMARFSA-N. The full InChI is InChI=1S/C26H29F2N3O3/c1-34-14-4-5-18-6-8-19(9-7-18)25-23-16-30(12-2-3-13-31(23)24(25)17-32)26(33)29-22-15-20(27)10-11-21(22)28/h6-11,15,23-25,32H,2-3,12-14,16-17H2,1H3,(H,29,33)/t23-,24-,25-/m0/s1.

What are the key properties of (8R,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

(8R,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 469.53 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54667315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).