1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-methylpyridin-2-one

C18H24FN3O — CID 123462281

IUPAC1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-methylpyridin-2-one
SMILESCc1cccn(C2=CC=C(CN3CCN(C)CC3)C(F)C2)c1=O
InChIInChI=1S/C18H24FN3O/c1-14-4-3-7-22(18(14)23)16-6-5-15(17(19)12-16)13-21-10-8-20(2)9-11-21/h3-7,17H,8-13H2,1-2H3
InChIKeyNLMCEIYZLYITRV-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.91
Rot. Bonds3

About 1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-methylpyridin-2-one

1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-methylpyridin-2-one (PubChem CID 123462281) has the molecular formula C18H24FN3O and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-methylpyridin-2-one.

Molecular Properties

Compound Name1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-methylpyridin-2-one
PubChem CID123462281
Molecular FormulaC18H24FN3O
Molecular Weight317.41 g/mol
Exact Mass317.19
IUPAC Name1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-methylpyridin-2-one
SMILESCc1cccn(C2=CC=C(CN3CCN(C)CC3)C(F)C2)c1=O
InChIInChI=1S/C18H24FN3O/c1-14-4-3-7-22(18(14)23)16-6-5-15(17(19)12-16)13-21-10-8-20(2)9-11-21/h3-7,17H,8-13H2,1-2H3
InChIKeyNLMCEIYZLYITRV-UHFFFAOYSA-N
XLogP1.91
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-methylpyridin-2-one?
The IUPAC name of 1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-methylpyridin-2-one (CID 123462281) is 1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-methylpyridin-2-one.
What is the SMILES notation for 1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-methylpyridin-2-one?
The canonical SMILES for 1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-methylpyridin-2-one is Cc1cccn(C2=CC=C(CN3CCN(C)CC3)C(F)C2)c1=O.
What is the InChIKey of 1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-methylpyridin-2-one?
The InChIKey is NLMCEIYZLYITRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O/c1-14-4-3-7-22(18(14)23)16-6-5-15(17(19)12-16)13-21-10-8-20(2)9-11-21/h3-7,17H,8-13H2,1-2H3.
What are the key properties of 1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-methylpyridin-2-one?
1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-methylpyridin-2-one has a molecular weight of 317.41 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-methylpyridin-2-one is sourced from PubChem (CID 123462281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).