(4,4-difluoropiperidin-1-yl)-[3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone

C19H22F2N6O — CID 53257643

IUPAC(4,4-difluoropiperidin-1-yl)-[3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
SMILESO=C(N1CCC(F)(F)CC1)N1CCCC(c2ncc3cnc4[nH]ccc4n23)C1
InChIInChI=1S/C19H22F2N6O/c20-19(21)4-8-25(9-5-19)18(28)26-7-1-2-13(12-26)17-24-11-14-10-23-16-15(27(14)17)3-6-22-16/h3,6,10-11,13,22H,1-2,4-5,7-9,12H2
InChIKeyUHUVBHQEJXPZDM-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.24
Rot. Bonds1

About (4,4-difluoropiperidin-1-yl)-[3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone

(4,4-difluoropiperidin-1-yl)-[3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone (PubChem CID 53257643) has the molecular formula C19H22F2N6O and a molecular weight of 388.42 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
PubChem CID53257643
Molecular FormulaC19H22F2N6O
Molecular Weight388.42 g/mol
Exact Mass388.18
IUPAC Name(4,4-difluoropiperidin-1-yl)-[3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
SMILESO=C(N1CCC(F)(F)CC1)N1CCCC(c2ncc3cnc4[nH]ccc4n23)C1
InChIInChI=1S/C19H22F2N6O/c20-19(21)4-8-25(9-5-19)18(28)26-7-1-2-13(12-26)17-24-11-14-10-23-16-15(27(14)17)3-6-22-16/h3,6,10-11,13,22H,1-2,4-5,7-9,12H2
InChIKeyUHUVBHQEJXPZDM-UHFFFAOYSA-N
XLogP3.24
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone (CID 53257643) is (4,4-difluoropiperidin-1-yl)-[3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone is O=C(N1CCC(F)(F)CC1)N1CCCC(c2ncc3cnc4[nH]ccc4n23)C1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone?
The InChIKey is UHUVBHQEJXPZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N6O/c20-19(21)4-8-25(9-5-19)18(28)26-7-1-2-13(12-26)17-24-11-14-10-23-16-15(27(14)17)3-6-22-16/h3,6,10-11,13,22H,1-2,4-5,7-9,12H2.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone has a molecular weight of 388.42 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 53257643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).