(2S)-2-amino-1-(3-fluoroazetidin-1-yl)-2-[8-(3-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]ethanone

C18H22F2N4O2 — CID 25232399

IUPAC(2S)-2-amino-1-(3-fluoroazetidin-1-yl)-2-[8-(3-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]ethanone
SMILESN[C@H](C(=O)N1CC(F)C1)C1CC2CCC(C1)N2C(=O)c1ccncc1F
InChIInChI=1S/C18H22F2N4O2/c19-11-8-23(9-11)18(26)16(21)10-5-12-1-2-13(6-10)24(12)17(25)14-3-4-22-7-15(14)20/h3-4,7,10-13,16H,1-2,5-6,8-9,21H2/t10?,12?,13?,16-/m0/s1
InChIKeyULNZZZGJNVXSCK-ZNISXCAESA-N
MW364.40 g/mol
LogP1.11
Rot. Bonds3

About (2S)-2-amino-1-(3-fluoroazetidin-1-yl)-2-[8-(3-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]ethanone

(2S)-2-amino-1-(3-fluoroazetidin-1-yl)-2-[8-(3-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]ethanone (PubChem CID 25232399) has the molecular formula C18H22F2N4O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is (2S)-2-amino-1-(3-fluoroazetidin-1-yl)-2-[8-(3-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-amino-1-(3-fluoroazetidin-1-yl)-2-[8-(3-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]ethanone
PubChem CID25232399
Molecular FormulaC18H22F2N4O2
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Name(2S)-2-amino-1-(3-fluoroazetidin-1-yl)-2-[8-(3-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]ethanone
SMILESN[C@H](C(=O)N1CC(F)C1)C1CC2CCC(C1)N2C(=O)c1ccncc1F
InChIInChI=1S/C18H22F2N4O2/c19-11-8-23(9-11)18(26)16(21)10-5-12-1-2-13(6-10)24(12)17(25)14-3-4-22-7-15(14)20/h3-4,7,10-13,16H,1-2,5-6,8-9,21H2/t10?,12?,13?,16-/m0/s1
InChIKeyULNZZZGJNVXSCK-ZNISXCAESA-N
XLogP1.11
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(3-fluoroazetidin-1-yl)-2-[8-(3-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]ethanone?
The IUPAC name of (2S)-2-amino-1-(3-fluoroazetidin-1-yl)-2-[8-(3-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]ethanone (CID 25232399) is (2S)-2-amino-1-(3-fluoroazetidin-1-yl)-2-[8-(3-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]ethanone.
What is the SMILES notation for (2S)-2-amino-1-(3-fluoroazetidin-1-yl)-2-[8-(3-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]ethanone?
The canonical SMILES for (2S)-2-amino-1-(3-fluoroazetidin-1-yl)-2-[8-(3-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]ethanone is N[C@H](C(=O)N1CC(F)C1)C1CC2CCC(C1)N2C(=O)c1ccncc1F.
What is the InChIKey of (2S)-2-amino-1-(3-fluoroazetidin-1-yl)-2-[8-(3-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]ethanone?
The InChIKey is ULNZZZGJNVXSCK-ZNISXCAESA-N. The full InChI is InChI=1S/C18H22F2N4O2/c19-11-8-23(9-11)18(26)16(21)10-5-12-1-2-13(6-10)24(12)17(25)14-3-4-22-7-15(14)20/h3-4,7,10-13,16H,1-2,5-6,8-9,21H2/t10?,12?,13?,16-/m0/s1.
What are the key properties of (2S)-2-amino-1-(3-fluoroazetidin-1-yl)-2-[8-(3-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]ethanone?
(2S)-2-amino-1-(3-fluoroazetidin-1-yl)-2-[8-(3-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]ethanone has a molecular weight of 364.40 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(3-fluoroazetidin-1-yl)-2-[8-(3-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]ethanone is sourced from PubChem (CID 25232399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).