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

C23H35FN2O — CID 90676716

IUPAC(5R,6R,9R,13S)-7-[(4-fluorophenyl)methyl]-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane
SMILESCOCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccc(F)cc1)[C@@H]23
InChIInChI=1S/C23H35FN2O/c1-27-15-3-2-8-22-21-7-5-14-25-13-4-6-19(23(21)25)17-26(22)16-18-9-11-20(24)12-10-18/h9-12,19,21-23H,2-8,13-17H2,1H3/t19-,21-,22-,23+/m1/s1
InChIKeyMRGISMWDRZRRMZ-ADHNFCLRSA-N
MW374.54 g/mol
LogP4.32
Rot. Bonds7

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

(5R,6R,9R,13S)-7-[(4-fluorophenyl)methyl]-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane (PubChem CID 90676716) has the molecular formula C23H35FN2O and a molecular weight of 374.54 g/mol. Its IUPAC name is (5R,6R,9R,13S)-7-[(4-fluorophenyl)methyl]-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane.

Molecular Properties

Compound Name(5R,6R,9R,13S)-7-[(4-fluorophenyl)methyl]-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane
PubChem CID90676716
Molecular FormulaC23H35FN2O
Molecular Weight374.54 g/mol
Exact Mass374.27
IUPAC Name(5R,6R,9R,13S)-7-[(4-fluorophenyl)methyl]-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane
SMILESCOCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccc(F)cc1)[C@@H]23
InChIInChI=1S/C23H35FN2O/c1-27-15-3-2-8-22-21-7-5-14-25-13-4-6-19(23(21)25)17-26(22)16-18-9-11-20(24)12-10-18/h9-12,19,21-23H,2-8,13-17H2,1H3/t19-,21-,22-,23+/m1/s1
InChIKeyMRGISMWDRZRRMZ-ADHNFCLRSA-N
XLogP4.32
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.54
LogP ≤ 54.32
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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Frequently Asked Questions

What is the IUPAC name of (5R,6R,9R,13S)-7-[(4-fluorophenyl)methyl]-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane?
The IUPAC name of (5R,6R,9R,13S)-7-[(4-fluorophenyl)methyl]-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane (CID 90676716) is (5R,6R,9R,13S)-7-[(4-fluorophenyl)methyl]-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane.
What is the SMILES notation for (5R,6R,9R,13S)-7-[(4-fluorophenyl)methyl]-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane?
The canonical SMILES for (5R,6R,9R,13S)-7-[(4-fluorophenyl)methyl]-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane is COCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccc(F)cc1)[C@@H]23.
What is the InChIKey of (5R,6R,9R,13S)-7-[(4-fluorophenyl)methyl]-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane?
The InChIKey is MRGISMWDRZRRMZ-ADHNFCLRSA-N. The full InChI is InChI=1S/C23H35FN2O/c1-27-15-3-2-8-22-21-7-5-14-25-13-4-6-19(23(21)25)17-26(22)16-18-9-11-20(24)12-10-18/h9-12,19,21-23H,2-8,13-17H2,1H3/t19-,21-,22-,23+/m1/s1.
What are the key properties of (5R,6R,9R,13S)-7-[(4-fluorophenyl)methyl]-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane?
(5R,6R,9R,13S)-7-[(4-fluorophenyl)methyl]-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane has a molecular weight of 374.54 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,9R,13S)-7-[(4-fluorophenyl)methyl]-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane is sourced from PubChem (CID 90676716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).