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

C27H30FN3O2 — CID 54667435

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

(8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54667435) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is (8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

• Compound Name: (8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• PubChem CID: 54667435
• Molecular Formula: C27H30FN3O2
• Molecular Weight: 447.55 g/mol
• Exact Mass: 447.23
• IUPAC Name: (8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• SMILES: O=C(Nc1ccc(F)cc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO
• InChI: InChI=1S/C27H30FN3O2/c28-22-11-13-23(14-12-22)29-27(33)30-15-1-2-16-31-24(17-30)26(25(31)18-32)21-9-7-20(8-10-21)6-5-19-3-4-19/h7-14,19,24-26,32H,1-4,15-18H2,(H,29,33)/t24-,25+,26+/m1/s1
• InChIKey: NLUGONYAXCYBDK-ZNZIZOMTSA-N
• XLogP: 4.04
• TPSA: 55.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.55
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 54667435) is (8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

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

The canonical SMILES for (8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is O=C(Nc1ccc(F)cc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO.

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

The InChIKey is NLUGONYAXCYBDK-ZNZIZOMTSA-N. The full InChI is InChI=1S/C27H30FN3O2/c28-22-11-13-23(14-12-22)29-27(33)30-15-1-2-16-31-24(17-30)26(25(31)18-32)21-9-7-20(8-10-21)6-5-19-3-4-19/h7-14,19,24-26,32H,1-4,15-18H2,(H,29,33)/t24-,25+,26+/m1/s1.

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

(8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 447.55 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54667435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).