(5R,6R,9R,13S)-6-(4-ethoxybutyl)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane

C24H37FN2O — CID 90676717

IUPAC(5R,6R,9R,13S)-6-(4-ethoxybutyl)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane
SMILESCCOCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccc(F)cc1)[C@@H]23
InChIInChI=1S/C24H37FN2O/c1-2-28-16-4-3-9-23-22-8-6-15-26-14-5-7-20(24(22)26)18-27(23)17-19-10-12-21(25)13-11-19/h10-13,20,22-24H,2-9,14-18H2,1H3/t20-,22-,23-,24+/m1/s1
InChIKeyQJAXPEQSLDRKEJ-BUZMGHMJSA-N
MW388.57 g/mol
LogP4.71
Rot. Bonds8

About (5R,6R,9R,13S)-6-(4-ethoxybutyl)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane

(5R,6R,9R,13S)-6-(4-ethoxybutyl)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane (PubChem CID 90676717) has the molecular formula C24H37FN2O and a molecular weight of 388.57 g/mol. Its IUPAC name is (5R,6R,9R,13S)-6-(4-ethoxybutyl)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane.

Molecular Properties

Compound Name(5R,6R,9R,13S)-6-(4-ethoxybutyl)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane
PubChem CID90676717
Molecular FormulaC24H37FN2O
Molecular Weight388.57 g/mol
Exact Mass388.29
IUPAC Name(5R,6R,9R,13S)-6-(4-ethoxybutyl)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane
SMILESCCOCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccc(F)cc1)[C@@H]23
InChIInChI=1S/C24H37FN2O/c1-2-28-16-4-3-9-23-22-8-6-15-26-14-5-7-20(24(22)26)18-27(23)17-19-10-12-21(25)13-11-19/h10-13,20,22-24H,2-9,14-18H2,1H3/t20-,22-,23-,24+/m1/s1
InChIKeyQJAXPEQSLDRKEJ-BUZMGHMJSA-N
XLogP4.71
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.57
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5R,6R,9S,13S)-7-[(2,4-difluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]ethanol
CID 137641081
4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
CID 56679667
methyl 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 90676683
methyl 4-[(5R,6R,9R,13S)-7-[(3-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 90676684
methyl 4-[(5R,6R,9R,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 90676685
4-[(5R,6R,9R,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
CID 90676704
4-[(5R,6R,9R,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
CID 90676705
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
4-[(5R,6R,9R,13S)-7-[(3-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
CID 90676707
4-[(5R,6R,9R,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
CID 90676708
4-[(5R,6R,9R,13S)-7-(2-phenylethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
CID 90676713
(5R,6R,9R,13S)-7-benzyl-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane
CID 90676714

Frequently Asked Questions

What is the IUPAC name of (5R,6R,9R,13S)-6-(4-ethoxybutyl)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane?
The IUPAC name of (5R,6R,9R,13S)-6-(4-ethoxybutyl)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane (CID 90676717) is (5R,6R,9R,13S)-6-(4-ethoxybutyl)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane.
What is the SMILES notation for (5R,6R,9R,13S)-6-(4-ethoxybutyl)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane?
The canonical SMILES for (5R,6R,9R,13S)-6-(4-ethoxybutyl)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane is CCOCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccc(F)cc1)[C@@H]23.
What is the InChIKey of (5R,6R,9R,13S)-6-(4-ethoxybutyl)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane?
The InChIKey is QJAXPEQSLDRKEJ-BUZMGHMJSA-N. The full InChI is InChI=1S/C24H37FN2O/c1-2-28-16-4-3-9-23-22-8-6-15-26-14-5-7-20(24(22)26)18-27(23)17-19-10-12-21(25)13-11-19/h10-13,20,22-24H,2-9,14-18H2,1H3/t20-,22-,23-,24+/m1/s1.
What are the key properties of (5R,6R,9R,13S)-6-(4-ethoxybutyl)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane?
(5R,6R,9R,13S)-6-(4-ethoxybutyl)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane has a molecular weight of 388.57 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,9R,13S)-6-(4-ethoxybutyl)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane is sourced from PubChem (CID 90676717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).