(1R)-1-[3-(1-ethyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

C17H21F2N5O — CID 71681695

IUPAC(1R)-1-[3-(1-ethyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
SMILESCCN1CCC(n2c([C@@H](C)O)nc3cnc4[nH]ccc4c32)C(F)(F)C1
InChIInChI=1S/C17H21F2N5O/c1-3-23-7-5-13(17(18,19)9-23)24-14-11-4-6-20-15(11)21-8-12(14)22-16(24)10(2)25/h4,6,8,10,13,25H,3,5,7,9H2,1-2H3,(H,20,21)/t10-,13?/m1/s1
InChIKeyXXFZOVSPBCEWTB-VUUHIHSGSA-N
MW349.39 g/mol
LogP2.87
Rot. Bonds3

About (1R)-1-[3-(1-ethyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

(1R)-1-[3-(1-ethyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (PubChem CID 71681695) has the molecular formula C17H21F2N5O and a molecular weight of 349.39 g/mol. Its IUPAC name is (1R)-1-[3-(1-ethyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-(1-ethyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
PubChem CID71681695
Molecular FormulaC17H21F2N5O
Molecular Weight349.39 g/mol
Exact Mass349.17
IUPAC Name(1R)-1-[3-(1-ethyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
SMILESCCN1CCC(n2c([C@@H](C)O)nc3cnc4[nH]ccc4c32)C(F)(F)C1
InChIInChI=1S/C17H21F2N5O/c1-3-23-7-5-13(17(18,19)9-23)24-14-11-4-6-20-15(11)21-8-12(14)22-16(24)10(2)25/h4,6,8,10,13,25H,3,5,7,9H2,1-2H3,(H,20,21)/t10-,13?/m1/s1
InChIKeyXXFZOVSPBCEWTB-VUUHIHSGSA-N
XLogP2.87
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R)-1-[3-(1-ethyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(1-ethyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The IUPAC name of (1R)-1-[3-(1-ethyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (CID 71681695) is (1R)-1-[3-(1-ethyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.
What is the SMILES notation for (1R)-1-[3-(1-ethyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The canonical SMILES for (1R)-1-[3-(1-ethyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is CCN1CCC(n2c([C@@H](C)O)nc3cnc4[nH]ccc4c32)C(F)(F)C1.
What is the InChIKey of (1R)-1-[3-(1-ethyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The InChIKey is XXFZOVSPBCEWTB-VUUHIHSGSA-N. The full InChI is InChI=1S/C17H21F2N5O/c1-3-23-7-5-13(17(18,19)9-23)24-14-11-4-6-20-15(11)21-8-12(14)22-16(24)10(2)25/h4,6,8,10,13,25H,3,5,7,9H2,1-2H3,(H,20,21)/t10-,13?/m1/s1.
What are the key properties of (1R)-1-[3-(1-ethyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
(1R)-1-[3-(1-ethyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol has a molecular weight of 349.39 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-(1-ethyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is sourced from PubChem (CID 71681695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).