4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol

C34H40F2N6O2 — CID 161136333

IUPAC4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol
SMILESOC1CCC(F)(CCC2c3ncccc3-c3cncn32)CC1.OC1CCC(F)(CCC2c3ncccc3-c3cncn32)CC1
InChIInChI=1S/2C17H20FN3O/c2*18-17(6-3-12(22)4-7-17)8-5-14-16-13(2-1-9-20-16)15-10-19-11-21(14)15/h2*1-2,9-12,14,22H,3-8H2
InChIKeyUMVQPNUAYJUDEG-UHFFFAOYSA-N
MW602.73 g/mol
LogP6.54
Rot. Bonds6

About 4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol

4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol (PubChem CID 161136333) has the molecular formula C34H40F2N6O2 and a molecular weight of 602.73 g/mol. Its IUPAC name is 4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol
PubChem CID161136333
Molecular FormulaC34H40F2N6O2
Molecular Weight602.73 g/mol
Exact Mass602.32
IUPAC Name4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol
SMILESOC1CCC(F)(CCC2c3ncccc3-c3cncn32)CC1.OC1CCC(F)(CCC2c3ncccc3-c3cncn32)CC1
InChIInChI=1S/2C17H20FN3O/c2*18-17(6-3-12(22)4-7-17)8-5-14-16-13(2-1-9-20-16)15-10-19-11-21(14)15/h2*1-2,9-12,14,22H,3-8H2
InChIKeyUMVQPNUAYJUDEG-UHFFFAOYSA-N
XLogP6.54
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol?
The IUPAC name of 4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol (CID 161136333) is 4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol.
What is the SMILES notation for 4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol?
The canonical SMILES for 4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol is OC1CCC(F)(CCC2c3ncccc3-c3cncn32)CC1.OC1CCC(F)(CCC2c3ncccc3-c3cncn32)CC1.
What is the InChIKey of 4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol?
The InChIKey is UMVQPNUAYJUDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H20FN3O/c2*18-17(6-3-12(22)4-7-17)8-5-14-16-13(2-1-9-20-16)15-10-19-11-21(14)15/h2*1-2,9-12,14,22H,3-8H2.
What are the key properties of 4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol?
4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol has a molecular weight of 602.73 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol is sourced from PubChem (CID 161136333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).