3-[(10R,15S)-6-cyclobutyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)propan-1-ol

C26H32FN3O — CID 174332204

IUPAC3-[(10R,15S)-6-cyclobutyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)propan-1-ol
SMILESOC(CCN1CC[C@H]2[C@@H](C1)c1ccc(C3CCC3)c3c1N2CCN3)c1ccc(F)cc1
InChIInChI=1S/C26H32FN3O/c27-19-6-4-18(5-7-19)24(31)11-14-29-13-10-23-22(16-29)21-9-8-20(17-2-1-3-17)25-26(21)30(23)15-12-28-25/h4-9,17,22-24,28,31H,1-3,10-16H2/t22-,23-,24?/m0/s1
InChIKeyXYDVISABPLLVQB-NTZARQNWSA-N
MW421.56 g/mol
LogP4.62
Rot. Bonds5

About 3-[(10R,15S)-6-cyclobutyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)propan-1-ol

3-[(10R,15S)-6-cyclobutyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)propan-1-ol (PubChem CID 174332204) has the molecular formula C26H32FN3O and a molecular weight of 421.56 g/mol. Its IUPAC name is 3-[(10R,15S)-6-cyclobutyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)propan-1-ol.

Molecular Properties

Compound Name3-[(10R,15S)-6-cyclobutyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)propan-1-ol
PubChem CID174332204
Molecular FormulaC26H32FN3O
Molecular Weight421.56 g/mol
Exact Mass421.25
IUPAC Name3-[(10R,15S)-6-cyclobutyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)propan-1-ol
SMILESOC(CCN1CC[C@H]2[C@@H](C1)c1ccc(C3CCC3)c3c1N2CCN3)c1ccc(F)cc1
InChIInChI=1S/C26H32FN3O/c27-19-6-4-18(5-7-19)24(31)11-14-29-13-10-23-22(16-29)21-9-8-20(17-2-1-3-17)25-26(21)30(23)15-12-28-25/h4-9,17,22-24,28,31H,1-3,10-16H2/t22-,23-,24?/m0/s1
InChIKeyXYDVISABPLLVQB-NTZARQNWSA-N
XLogP4.62
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(10R,15S)-6-cyclobutyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(10R,15S)-6-cyclobutyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)propan-1-ol?
The IUPAC name of 3-[(10R,15S)-6-cyclobutyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)propan-1-ol (CID 174332204) is 3-[(10R,15S)-6-cyclobutyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)propan-1-ol.
What is the SMILES notation for 3-[(10R,15S)-6-cyclobutyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)propan-1-ol?
The canonical SMILES for 3-[(10R,15S)-6-cyclobutyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)propan-1-ol is OC(CCN1CC[C@H]2[C@@H](C1)c1ccc(C3CCC3)c3c1N2CCN3)c1ccc(F)cc1.
What is the InChIKey of 3-[(10R,15S)-6-cyclobutyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)propan-1-ol?
The InChIKey is XYDVISABPLLVQB-NTZARQNWSA-N. The full InChI is InChI=1S/C26H32FN3O/c27-19-6-4-18(5-7-19)24(31)11-14-29-13-10-23-22(16-29)21-9-8-20(17-2-1-3-17)25-26(21)30(23)15-12-28-25/h4-9,17,22-24,28,31H,1-3,10-16H2/t22-,23-,24?/m0/s1.
What are the key properties of 3-[(10R,15S)-6-cyclobutyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)propan-1-ol?
3-[(10R,15S)-6-cyclobutyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)propan-1-ol has a molecular weight of 421.56 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(10R,15S)-6-cyclobutyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)propan-1-ol is sourced from PubChem (CID 174332204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).