(3,3-difluoroazetidin-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

C18H20F2N6O — CID 58557516

IUPAC(3,3-difluoroazetidin-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
SMILESC[C@@H]1CCN(C(=O)N2CC(F)(F)C2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C18H20F2N6O/c1-11-3-5-24(17(27)25-9-18(19,20)10-25)8-13(11)16-23-7-12-6-22-15-14(26(12)16)2-4-21-15/h2,4,6-7,11,13,21H,3,5,8-10H2,1H3/t11-,13+/m1/s1
InChIKeyBKHMJZBTYPPVON-YPMHNXCESA-N
MW374.40 g/mol
LogP2.71
Rot. Bonds1

About (3,3-difluoroazetidin-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

(3,3-difluoroazetidin-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 (PubChem CID 58557516) has the molecular formula C18H20F2N6O and a molecular weight of 374.40 g/mol. Its IUPAC name is (3,3-difluoroazetidin-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.

Molecular Properties

Compound Name(3,3-difluoroazetidin-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
PubChem CID58557516
Molecular FormulaC18H20F2N6O
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC Name(3,3-difluoroazetidin-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
SMILESC[C@@H]1CCN(C(=O)N2CC(F)(F)C2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C18H20F2N6O/c1-11-3-5-24(17(27)25-9-18(19,20)10-25)8-13(11)16-23-7-12-6-22-15-14(26(12)16)2-4-21-15/h2,4,6-7,11,13,21H,3,5,8-10H2,1H3/t11-,13+/m1/s1
InChIKeyBKHMJZBTYPPVON-YPMHNXCESA-N
XLogP2.71
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3,3-difluoroazetidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-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?
The IUPAC name of (3,3-difluoroazetidin-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 58557516) is (3,3-difluoroazetidin-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.
What is the SMILES notation for (3,3-difluoroazetidin-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?
The canonical SMILES for (3,3-difluoroazetidin-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 is C[C@@H]1CCN(C(=O)N2CC(F)(F)C2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of (3,3-difluoroazetidin-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?
The InChIKey is BKHMJZBTYPPVON-YPMHNXCESA-N. The full InChI is InChI=1S/C18H20F2N6O/c1-11-3-5-24(17(27)25-9-18(19,20)10-25)8-13(11)16-23-7-12-6-22-15-14(26(12)16)2-4-21-15/h2,4,6-7,11,13,21H,3,5,8-10H2,1H3/t11-,13+/m1/s1.
What are the key properties of (3,3-difluoroazetidin-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?
(3,3-difluoroazetidin-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 has a molecular weight of 374.40 g/mol, XLogP of 2.71, 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,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 is sourced from PubChem (CID 58557516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).