(3,3-difluoroazetidin-1-yl)-[(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

C17H18F2N6O — CID 58557315

IUPAC(3,3-difluoroazetidin-1-yl)-[(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
SMILESO=C(N1CCC[C@@H](c2cnc3cnc4[nH]ccc4n23)C1)N1CC(F)(F)C1
InChIInChI=1S/C17H18F2N6O/c18-17(19)9-24(10-17)16(26)23-5-1-2-11(8-23)13-6-21-14-7-22-15-12(25(13)14)3-4-20-15/h3-4,6-7,11,20H,1-2,5,8-10H2/t11-/m1/s1
InChIKeyUIDRBWJEDYSQJY-LLVKDONJSA-N
MW360.37 g/mol
LogP2.46
Rot. Bonds1

About (3,3-difluoroazetidin-1-yl)-[(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

(3,3-difluoroazetidin-1-yl)-[(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 (PubChem CID 58557315) has the molecular formula C17H18F2N6O and a molecular weight of 360.37 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[(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.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[(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
PubChem CID58557315
Molecular FormulaC17H18F2N6O
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC Name(3,3-difluoroazetidin-1-yl)-[(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
SMILESO=C(N1CCC[C@@H](c2cnc3cnc4[nH]ccc4n23)C1)N1CC(F)(F)C1
InChIInChI=1S/C17H18F2N6O/c18-17(19)9-24(10-17)16(26)23-5-1-2-11(8-23)13-6-21-14-7-22-15-12(25(13)14)3-4-20-15/h3-4,6-7,11,20H,1-2,5,8-10H2/t11-/m1/s1
InChIKeyUIDRBWJEDYSQJY-LLVKDONJSA-N
XLogP2.46
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3,3-difluoroazetidin-1-yl)-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[(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?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[(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 58557315) is (3,3-difluoroazetidin-1-yl)-[(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.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[(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?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[(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 is O=C(N1CCC[C@@H](c2cnc3cnc4[nH]ccc4n23)C1)N1CC(F)(F)C1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[(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?
The InChIKey is UIDRBWJEDYSQJY-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18F2N6O/c18-17(19)9-24(10-17)16(26)23-5-1-2-11(8-23)13-6-21-14-7-22-15-12(25(13)14)3-4-20-15/h3-4,6-7,11,20H,1-2,5,8-10H2/t11-/m1/s1.
What are the key properties of (3,3-difluoroazetidin-1-yl)-[(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?
(3,3-difluoroazetidin-1-yl)-[(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 has a molecular weight of 360.37 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[(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 is sourced from PubChem (CID 58557315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).