1-[2-fluoro-3-(nitrosomethyl)phenyl]-4-[6-(3-methoxyazetidin-1-yl)-3-pyridinyl]piperazine

C20H24FN5O2 — CID 88931442

IUPAC1-[2-fluoro-3-(nitrosomethyl)phenyl]-4-[6-(3-methoxyazetidin-1-yl)-3-pyridinyl]piperazine
SMILESCOC1CN(c2ccc(N3CCN(c4cccc(CN=O)c4F)CC3)cn2)C1
InChIInChI=1S/C20H24FN5O2/c1-28-17-13-26(14-17)19-6-5-16(12-22-19)24-7-9-25(10-8-24)18-4-2-3-15(11-23-27)20(18)21/h2-6,12,17H,7-11,13-14H2,1H3
InChIKeyNENYYSQLBHHNJN-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.65
Rot. Bonds6

About 1-[2-fluoro-3-(nitrosomethyl)phenyl]-4-[6-(3-methoxyazetidin-1-yl)-3-pyridinyl]piperazine

1-[2-fluoro-3-(nitrosomethyl)phenyl]-4-[6-(3-methoxyazetidin-1-yl)-3-pyridinyl]piperazine (PubChem CID 88931442) has the molecular formula C20H24FN5O2 and a molecular weight of 385.44 g/mol. Its IUPAC name is 1-[2-fluoro-3-(nitrosomethyl)phenyl]-4-[6-(3-methoxyazetidin-1-yl)-3-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[2-fluoro-3-(nitrosomethyl)phenyl]-4-[6-(3-methoxyazetidin-1-yl)-3-pyridinyl]piperazine
PubChem CID88931442
Molecular FormulaC20H24FN5O2
Molecular Weight385.44 g/mol
Exact Mass385.19
IUPAC Name1-[2-fluoro-3-(nitrosomethyl)phenyl]-4-[6-(3-methoxyazetidin-1-yl)-3-pyridinyl]piperazine
SMILESCOC1CN(c2ccc(N3CCN(c4cccc(CN=O)c4F)CC3)cn2)C1
InChIInChI=1S/C20H24FN5O2/c1-28-17-13-26(14-17)19-6-5-16(12-22-19)24-7-9-25(10-8-24)18-4-2-3-15(11-23-27)20(18)21/h2-6,12,17H,7-11,13-14H2,1H3
InChIKeyNENYYSQLBHHNJN-UHFFFAOYSA-N
XLogP2.65
TPSA61.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-3-(nitrosomethyl)phenyl]-4-[6-(3-methoxyazetidin-1-yl)-3-pyridinyl]piperazine?
The IUPAC name of 1-[2-fluoro-3-(nitrosomethyl)phenyl]-4-[6-(3-methoxyazetidin-1-yl)-3-pyridinyl]piperazine (CID 88931442) is 1-[2-fluoro-3-(nitrosomethyl)phenyl]-4-[6-(3-methoxyazetidin-1-yl)-3-pyridinyl]piperazine.
What is the SMILES notation for 1-[2-fluoro-3-(nitrosomethyl)phenyl]-4-[6-(3-methoxyazetidin-1-yl)-3-pyridinyl]piperazine?
The canonical SMILES for 1-[2-fluoro-3-(nitrosomethyl)phenyl]-4-[6-(3-methoxyazetidin-1-yl)-3-pyridinyl]piperazine is COC1CN(c2ccc(N3CCN(c4cccc(CN=O)c4F)CC3)cn2)C1.
What is the InChIKey of 1-[2-fluoro-3-(nitrosomethyl)phenyl]-4-[6-(3-methoxyazetidin-1-yl)-3-pyridinyl]piperazine?
The InChIKey is NENYYSQLBHHNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O2/c1-28-17-13-26(14-17)19-6-5-16(12-22-19)24-7-9-25(10-8-24)18-4-2-3-15(11-23-27)20(18)21/h2-6,12,17H,7-11,13-14H2,1H3.
What are the key properties of 1-[2-fluoro-3-(nitrosomethyl)phenyl]-4-[6-(3-methoxyazetidin-1-yl)-3-pyridinyl]piperazine?
1-[2-fluoro-3-(nitrosomethyl)phenyl]-4-[6-(3-methoxyazetidin-1-yl)-3-pyridinyl]piperazine has a molecular weight of 385.44 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-3-(nitrosomethyl)phenyl]-4-[6-(3-methoxyazetidin-1-yl)-3-pyridinyl]piperazine is sourced from PubChem (CID 88931442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).