(3-fluoroazetidin-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

C18H21FN6O — CID 58557334

IUPAC(3-fluoroazetidin-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)C2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C18H21FN6O/c1-11-3-5-23(18(26)24-8-12(19)9-24)10-14(11)17-22-7-13-6-21-16-15(25(13)17)2-4-20-16/h2,4,6-7,11-12,14,20H,3,5,8-10H2,1H3/t11-,14+/m1/s1
InChIKeyGVNHLXKPDZPIQA-RISCZKNCSA-N
MW356.41 g/mol
LogP2.41
Rot. Bonds1

About (3-fluoroazetidin-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-fluoroazetidin-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 58557334) has the molecular formula C18H21FN6O and a molecular weight of 356.41 g/mol. Its IUPAC name is (3-fluoroazetidin-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-fluoroazetidin-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 CID58557334
Molecular FormulaC18H21FN6O
Molecular Weight356.41 g/mol
Exact Mass356.18
IUPAC Name(3-fluoroazetidin-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)C2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C18H21FN6O/c1-11-3-5-23(18(26)24-8-12(19)9-24)10-14(11)17-22-7-13-6-21-16-15(25(13)17)2-4-20-16/h2,4,6-7,11-12,14,20H,3,5,8-10H2,1H3/t11-,14+/m1/s1
InChIKeyGVNHLXKPDZPIQA-RISCZKNCSA-N
XLogP2.41
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-fluoroazetidin-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-fluoroazetidin-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-fluoroazetidin-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 58557334) is (3-fluoroazetidin-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-fluoroazetidin-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-fluoroazetidin-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)C2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of (3-fluoroazetidin-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 GVNHLXKPDZPIQA-RISCZKNCSA-N. The full InChI is InChI=1S/C18H21FN6O/c1-11-3-5-23(18(26)24-8-12(19)9-24)10-14(11)17-22-7-13-6-21-16-15(25(13)17)2-4-20-16/h2,4,6-7,11-12,14,20H,3,5,8-10H2,1H3/t11-,14+/m1/s1.
What are the key properties of (3-fluoroazetidin-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-fluoroazetidin-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 356.41 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoroazetidin-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 58557334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).