4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol

C22H33FN2O — CID 90676706

IUPAC4-[(5R,6R,9R,13S)-7-[(2-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](CN1Cc1ccccc1F)[C@@H]23
InChIInChI=1S/C22H33FN2O/c23-20-10-2-1-7-17(20)15-25-16-18-8-5-12-24-13-6-9-19(22(18)24)21(25)11-3-4-14-26/h1-2,7,10,18-19,21-22,26H,3-6,8-9,11-16H2/t18-,19-,21-,22+/m1/s1
InChIKeyIEPHCGMWMOZBFZ-CZAYHTPWSA-N
MW360.52 g/mol
LogP3.66
Rot. Bonds6

About 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol

4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol (PubChem CID 90676706) has the molecular formula C22H33FN2O and a molecular weight of 360.52 g/mol. Its IUPAC name is 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
PubChem CID90676706
Molecular FormulaC22H33FN2O
Molecular Weight360.52 g/mol
Exact Mass360.26
IUPAC Name4-[(5R,6R,9R,13S)-7-[(2-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](CN1Cc1ccccc1F)[C@@H]23
InChIInChI=1S/C22H33FN2O/c23-20-10-2-1-7-17(20)15-25-16-18-8-5-12-24-13-6-9-19(22(18)24)21(25)11-3-4-14-26/h1-2,7,10,18-19,21-22,26H,3-6,8-9,11-16H2/t18-,19-,21-,22+/m1/s1
InChIKeyIEPHCGMWMOZBFZ-CZAYHTPWSA-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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Related Compounds

CID 168278511
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CID 90676710
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CID 118716765
CID 118716765
CID 118716766
CID 118716766
CID 118716767
CID 118716767
CID 137641081
CID 137641081
CID 168275215
CID 168275215
CID 168276651
CID 168276651
CID 168280438
CID 168280438
CID 168284951
CID 168284951
CID 168285376
CID 168285376
CID 168294829
CID 168294829

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The IUPAC name of 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol (CID 90676706) is 4-[(5R,6R,9R,13S)-7-[(2-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,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The canonical SMILES for 4-[(5R,6R,9R,13S)-7-[(2-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](CN1Cc1ccccc1F)[C@@H]23.
What is the InChIKey of 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The InChIKey is IEPHCGMWMOZBFZ-CZAYHTPWSA-N. The full InChI is InChI=1S/C22H33FN2O/c23-20-10-2-1-7-17(20)15-25-16-18-8-5-12-24-13-6-9-19(22(18)24)21(25)11-3-4-14-26/h1-2,7,10,18-19,21-22,26H,3-6,8-9,11-16H2/t18-,19-,21-,22+/m1/s1.
What are the key properties of 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
4-[(5R,6R,9R,13S)-7-[(2-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,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol is sourced from PubChem (CID 90676706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).