(3,3-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 123955937

IUPAC(3,3-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(N1CCCC(c2ncc3cnc4[nH]ccc4n23)C1)N1CCCC(F)(F)C1
InChIInChI=1S/C19H22F2N6O/c20-19(21)5-2-8-26(12-19)18(28)25-7-1-3-13(11-25)17-24-10-14-9-23-16-15(27(14)17)4-6-22-16/h4,6,9-10,13,22H,1-3,5,7-8,11-12H2
InChIKeyXAXMFMPRYWFSCU-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.24
Rot. Bonds1

About (3,3-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

(3,3-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 123955937) has the molecular formula C19H22F2N6O and a molecular weight of 388.42 g/mol. Its IUPAC name is (3,3-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(3,3-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 CID123955937
Molecular FormulaC19H22F2N6O
Molecular Weight388.42 g/mol
Exact Mass388.18
IUPAC Name(3,3-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(N1CCCC(c2ncc3cnc4[nH]ccc4n23)C1)N1CCCC(F)(F)C1
InChIInChI=1S/C19H22F2N6O/c20-19(21)5-2-8-26(12-19)18(28)25-7-1-3-13(11-25)17-24-10-14-9-23-16-15(27(14)17)4-6-22-16/h4,6,9-10,13,22H,1-3,5,7-8,11-12H2
InChIKeyXAXMFMPRYWFSCU-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

Analyze (3,3-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 with MolForge

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Related Compounds

1-[(3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 58557159
cyclopentyl 3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate
CID 67216699
azetidin-1-yl-[(3R,4R)-4-methyl-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 58557367
(4,4-difluorocyclohexyl)-[4-methyl-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 123767693
(3-methylpyrrolidin-1-yl)-[(3R,4R)-4-methyl-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 67998637
(3,3-difluorocyclobutyl)-[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
CID 58557125
[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-morpholin-4-ylmethanone
CID 123273203
1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]azetidine-3-carbonitrile
CID 58557589
1-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 123203516
[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-(oxan-2-yl)methanone
CID 67997738
[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[(2R)-oxan-2-yl]methanone
CID 58558119
[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyrazin-2-ylmethanone;[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 159933139

Frequently Asked Questions

What is the IUPAC name of (3,3-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 (3,3-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 123955937) is (3,3-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 (3,3-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 (3,3-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(N1CCCC(c2ncc3cnc4[nH]ccc4n23)C1)N1CCCC(F)(F)C1.
What is the InChIKey of (3,3-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 XAXMFMPRYWFSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N6O/c20-19(21)5-2-8-26(12-19)18(28)25-7-1-3-13(11-25)17-24-10-14-9-23-16-15(27(14)17)4-6-22-16/h4,6,9-10,13,22H,1-3,5,7-8,11-12H2.
What are the key properties of (3,3-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?
(3,3-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 (3,3-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 123955937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).