2-[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]ethanamine

C17H22F2N6 — CID 67343421

IUPAC2-[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]ethanamine
SMILESCCN1CCC(n2c(CCN)nc3cnc4[nH]ccc4c32)C(F)(F)C1
InChIInChI=1S/C17H22F2N6/c1-2-24-8-5-13(17(18,19)10-24)25-14(3-6-20)23-12-9-22-16-11(15(12)25)4-7-21-16/h4,7,9,13H,2-3,5-6,8,10,20H2,1H3,(H,21,22)
InChIKeyOSKOKQXEXNBVNC-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.32
Rot. Bonds4

About 2-[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]ethanamine

2-[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]ethanamine (PubChem CID 67343421) has the molecular formula C17H22F2N6 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[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]ethanamine.

Molecular Properties

Compound Name2-[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]ethanamine
PubChem CID67343421
Molecular FormulaC17H22F2N6
Molecular Weight348.40 g/mol
Exact Mass348.19
IUPAC Name2-[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]ethanamine
SMILESCCN1CCC(n2c(CCN)nc3cnc4[nH]ccc4c32)C(F)(F)C1
InChIInChI=1S/C17H22F2N6/c1-2-24-8-5-13(17(18,19)10-24)25-14(3-6-20)23-12-9-22-16-11(15(12)25)4-7-21-16/h4,7,9,13H,2-3,5-6,8,10,20H2,1H3,(H,21,22)
InChIKeyOSKOKQXEXNBVNC-UHFFFAOYSA-N
XLogP2.32
TPSA75.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[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]ethanamine with MolForge

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Related Compounds

[3-(3,3-difluoro-1-methylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol
CID 71229550
(1R)-1-[3-[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 53341298
3-[4-(4-propyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 53341498
3-(4,4-difluorocyclohexyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395434
[3-(1-methylpyrrolidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol
CID 174352526
3-[4-[4-(hydroxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 58394551
3-(1-benzylpiperidin-4-yl)-4-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395153
4-methyl-3-(oxan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395290
4-[3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-1-yl]butanenitrile
CID 174355321
2-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide
CID 58395541
2-[3-[4-(methylsulfonylmethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 123897610
2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanamine
CID 67343398

Frequently Asked Questions

What is the IUPAC name of 2-[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]ethanamine?
The IUPAC name of 2-[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]ethanamine (CID 67343421) is 2-[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]ethanamine.
What is the SMILES notation for 2-[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]ethanamine?
The canonical SMILES for 2-[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]ethanamine is CCN1CCC(n2c(CCN)nc3cnc4[nH]ccc4c32)C(F)(F)C1.
What is the InChIKey of 2-[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]ethanamine?
The InChIKey is OSKOKQXEXNBVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N6/c1-2-24-8-5-13(17(18,19)10-24)25-14(3-6-20)23-12-9-22-16-11(15(12)25)4-7-21-16/h4,7,9,13H,2-3,5-6,8,10,20H2,1H3,(H,21,22).
What are the key properties of 2-[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]ethanamine?
2-[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]ethanamine has a molecular weight of 348.40 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]ethanamine is sourced from PubChem (CID 67343421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).