(8R,9S,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

C29H32FN3O3 — CID 54667820

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

(8R,9S,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54667820) has the molecular formula C29H32FN3O3 and a molecular weight of 489.59 g/mol. Its IUPAC name is (8R,9S,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

• Compound Name: (8R,9S,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• PubChem CID: 54667820
• Molecular Formula: C29H32FN3O3
• Molecular Weight: 489.59 g/mol
• Exact Mass: 489.24
• IUPAC Name: (8R,9S,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• SMILES: COc1ccccc1NC(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1
• InChI: InChI=1S/C29H32FN3O3/c1-36-27-10-3-2-9-24(27)31-29(35)32-15-4-5-16-33-25(18-32)28(26(33)19-34)21-13-11-20(12-14-21)22-7-6-8-23(30)17-22/h2-3,6-14,17,25-26,28,34H,4-5,15-16,18-19H2,1H3,(H,31,35)/t25-,26-,28-/m0/s1
• InChIKey: YTDDESHVJSQIPW-NSVAZKTRSA-N
• XLogP: 4.96
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.59
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The IUPAC name of (8R,9S,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 54667820) is (8R,9S,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

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

The canonical SMILES for (8R,9S,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is COc1ccccc1NC(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1.

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

The InChIKey is YTDDESHVJSQIPW-NSVAZKTRSA-N. The full InChI is InChI=1S/C29H32FN3O3/c1-36-27-10-3-2-9-24(27)31-29(35)32-15-4-5-16-33-25(18-32)28(26(33)19-34)21-13-11-20(12-14-21)22-7-6-8-23(30)17-22/h2-3,6-14,17,25-26,28,34H,4-5,15-16,18-19H2,1H3,(H,31,35)/t25-,26-,28-/m0/s1.

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

(8R,9S,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 489.59 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54667820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).