(1S,9S,13S)-10-[(4-fluorophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

C21H24FNO — CID 11723852

IUPAC(1S,9S,13S)-10-[(4-fluorophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESC[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccc(F)cc1
InChIInChI=1S/C21H24FNO/c1-14-20-11-16-5-8-18(24)12-19(16)21(14,2)9-10-23(20)13-15-3-6-17(22)7-4-15/h3-8,12,14,20,24H,9-11,13H2,1-2H3/t14-,20+,21+/m1/s1
InChIKeySVEGIYPSJMZQHS-OREJSRFESA-N
MW325.43 g/mol
LogP4.26
Rot. Bonds2

About (1S,9S,13S)-10-[(4-fluorophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

(1S,9S,13S)-10-[(4-fluorophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 11723852) has the molecular formula C21H24FNO and a molecular weight of 325.43 g/mol. Its IUPAC name is (1S,9S,13S)-10-[(4-fluorophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1S,9S,13S)-10-[(4-fluorophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
PubChem CID11723852
Molecular FormulaC21H24FNO
Molecular Weight325.43 g/mol
Exact Mass325.18
IUPAC Name(1S,9S,13S)-10-[(4-fluorophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESC[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccc(F)cc1
InChIInChI=1S/C21H24FNO/c1-14-20-11-16-5-8-18(24)12-19(16)21(14,2)9-10-23(20)13-15-3-6-17(22)7-4-15/h3-8,12,14,20,24H,9-11,13H2,1-2H3/t14-,20+,21+/m1/s1
InChIKeySVEGIYPSJMZQHS-OREJSRFESA-N
XLogP4.26
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,9S,13S)-10-[(4-fluorophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,13S)-10-[(4-fluorophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The IUPAC name of (1S,9S,13S)-10-[(4-fluorophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 11723852) is (1S,9S,13S)-10-[(4-fluorophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1S,9S,13S)-10-[(4-fluorophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1S,9S,13S)-10-[(4-fluorophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccc(F)cc1.
What is the InChIKey of (1S,9S,13S)-10-[(4-fluorophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The InChIKey is SVEGIYPSJMZQHS-OREJSRFESA-N. The full InChI is InChI=1S/C21H24FNO/c1-14-20-11-16-5-8-18(24)12-19(16)21(14,2)9-10-23(20)13-15-3-6-17(22)7-4-15/h3-8,12,14,20,24H,9-11,13H2,1-2H3/t14-,20+,21+/m1/s1.
What are the key properties of (1S,9S,13S)-10-[(4-fluorophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
(1S,9S,13S)-10-[(4-fluorophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 325.43 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,13S)-10-[(4-fluorophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 11723852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).