(3-fluorophenyl)-[(8R,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone

C26H29FN2O3 — CID 54667449

About (3-fluorophenyl)-[(8R,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone

(3-fluorophenyl)-[(8R,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (PubChem CID 54667449) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is (3-fluorophenyl)-[(8R,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.

Molecular Properties

• Compound Name: (3-fluorophenyl)-[(8R,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
• PubChem CID: 54667449
• Molecular Formula: C26H29FN2O3
• Molecular Weight: 436.53 g/mol
• Exact Mass: 436.22
• IUPAC Name: (3-fluorophenyl)-[(8R,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
• SMILES: C[C@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1
• InChI: InChI=1S/C26H29FN2O3/c1-18(31)7-8-19-9-11-20(12-10-19)25-23-16-28(13-2-3-14-29(23)24(25)17-30)26(32)21-5-4-6-22(27)15-21/h4-6,9-12,15,18,23-25,30-31H,2-3,13-14,16-17H2,1H3/t18-,23-,24+,25+/m0/s1
• InChIKey: IZBXPEVARCFFTA-URPHZZJISA-N
• XLogP: 2.62
• TPSA: 64.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.53
LogP ≤ 5	2.62
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 (3-fluorophenyl)-[(8R,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?

The IUPAC name of (3-fluorophenyl)-[(8R,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (CID 54667449) is (3-fluorophenyl)-[(8R,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.

What is the SMILES notation for (3-fluorophenyl)-[(8R,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?

The canonical SMILES for (3-fluorophenyl)-[(8R,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is C[C@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1.

What is the InChIKey of (3-fluorophenyl)-[(8R,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?

The InChIKey is IZBXPEVARCFFTA-URPHZZJISA-N. The full InChI is InChI=1S/C26H29FN2O3/c1-18(31)7-8-19-9-11-20(12-10-19)25-23-16-28(13-2-3-14-29(23)24(25)17-30)26(32)21-5-4-6-22(27)15-21/h4-6,9-12,15,18,23-25,30-31H,2-3,13-14,16-17H2,1H3/t18-,23-,24+,25+/m0/s1.

What are the key properties of (3-fluorophenyl)-[(8R,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?

(3-fluorophenyl)-[(8R,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone has a molecular weight of 436.53 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluorophenyl)-[(8R,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is sourced from PubChem (CID 54667449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).