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

C27H33FN4O2 — CID 54667672

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

(8R,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54667672) has the molecular formula C27H33FN4O2 and a molecular weight of 464.59 g/mol. Its IUPAC name is (8R,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

• Compound Name: (8R,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• PubChem CID: 54667672
• Molecular Formula: C27H33FN4O2
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.26
• IUPAC Name: (8R,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• SMILES: CN(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccc(F)cc4)C[C@@H]23)cc1
• InChI: InChI=1S/C27H33FN4O2/c1-30(2)15-5-6-20-7-9-21(10-8-20)26-24-18-31(16-3-4-17-32(24)25(26)19-33)27(34)29-23-13-11-22(28)12-14-23/h7-14,24-26,33H,3-4,15-19H2,1-2H3,(H,29,34)/t24-,25+,26-/m0/s1
• InChIKey: XXVHXKPZZQRVFO-NXCFDTQHSA-N
• XLogP: 3.20
• TPSA: 59.05 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	464.59
LogP ≤ 5	3.20
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,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The IUPAC name of (8R,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 54667672) is (8R,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

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

The canonical SMILES for (8R,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is CN(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccc(F)cc4)C[C@@H]23)cc1.

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

The InChIKey is XXVHXKPZZQRVFO-NXCFDTQHSA-N. The full InChI is InChI=1S/C27H33FN4O2/c1-30(2)15-5-6-20-7-9-21(10-8-20)26-24-18-31(16-3-4-17-32(24)25(26)19-33)27(34)29-23-13-11-22(28)12-14-23/h7-14,24-26,33H,3-4,15-19H2,1-2H3,(H,29,34)/t24-,25+,26-/m0/s1.

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

(8R,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54667672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).