2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol

C20H23F2N3O — CID 118916920

IUPAC2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol
SMILESOC(CC1c2nc(C3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1
InChIInChI=1S/C20H23F2N3O/c21-20(22)7-5-13(6-8-20)18(26)9-16-19-14(17-10-23-11-25(16)17)3-4-15(24-19)12-1-2-12/h3-4,10-13,16,18,26H,1-2,5-9H2
InChIKeyVULOMFRXYQVXEO-UHFFFAOYSA-N
MW359.42 g/mol
LogP4.30
Rot. Bonds4

About 2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol

2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol (PubChem CID 118916920) has the molecular formula C20H23F2N3O and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol.

Molecular Properties

Compound Name2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol
PubChem CID118916920
Molecular FormulaC20H23F2N3O
Molecular Weight359.42 g/mol
Exact Mass359.18
IUPAC Name2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol
SMILESOC(CC1c2nc(C3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1
InChIInChI=1S/C20H23F2N3O/c21-20(22)7-5-13(6-8-20)18(26)9-16-19-14(17-10-23-11-25(16)17)3-4-15(24-19)12-1-2-12/h3-4,10-13,16,18,26H,1-2,5-9H2
InChIKeyVULOMFRXYQVXEO-UHFFFAOYSA-N
XLogP4.30
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol?
The IUPAC name of 2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol (CID 118916920) is 2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol.
What is the SMILES notation for 2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol?
The canonical SMILES for 2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol is OC(CC1c2nc(C3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.
What is the InChIKey of 2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol?
The InChIKey is VULOMFRXYQVXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O/c21-20(22)7-5-13(6-8-20)18(26)9-16-19-14(17-10-23-11-25(16)17)3-4-15(24-19)12-1-2-12/h3-4,10-13,16,18,26H,1-2,5-9H2.
What are the key properties of 2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol?
2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol has a molecular weight of 359.42 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol is sourced from PubChem (CID 118916920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).