4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol

C22H33FN2O — CID 90676721

IUPAC4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
SMILESOCCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1ccc(F)cc1)[C@@H]23
InChIInChI=1S/C22H33FN2O/c23-19-10-8-17(9-11-19)15-25-16-18-5-3-12-24-13-4-6-20(22(18)24)21(25)7-1-2-14-26/h8-11,18,20-22,26H,1-7,12-16H2/t18-,20+,21+,22-/m0/s1
InChIKeyPBHAIJMKBRNJOF-PDGJWGCVSA-N
MW360.52 g/mol
LogP3.66
Rot. Bonds6

About 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol

4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol (PubChem CID 90676721) has the molecular formula C22H33FN2O and a molecular weight of 360.52 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
PubChem CID90676721
Molecular FormulaC22H33FN2O
Molecular Weight360.52 g/mol
Exact Mass360.26
IUPAC Name4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
SMILESOCCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1ccc(F)cc1)[C@@H]23
InChIInChI=1S/C22H33FN2O/c23-19-10-8-17(9-11-19)15-25-16-18-5-3-12-24-13-4-6-20(22(18)24)21(25)7-1-2-14-26/h8-11,18,20-22,26H,1-7,12-16H2/t18-,20+,21+,22-/m0/s1
InChIKeyPBHAIJMKBRNJOF-PDGJWGCVSA-N
XLogP3.66
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol (CID 90676721) is 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol is OCCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1ccc(F)cc1)[C@@H]23.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The InChIKey is PBHAIJMKBRNJOF-PDGJWGCVSA-N. The full InChI is InChI=1S/C22H33FN2O/c23-19-10-8-17(9-11-19)15-25-16-18-5-3-12-24-13-4-6-20(22(18)24)21(25)7-1-2-14-26/h8-11,18,20-22,26H,1-7,12-16H2/t18-,20+,21+,22-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol has a molecular weight of 360.52 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol is sourced from PubChem (CID 90676721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).