1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethyl-2,3-dihydropyridin-6-one

C19H28FN3O — CID 123827004

IUPAC1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethyl-2,3-dihydropyridin-6-one
SMILESCC1=CC(C)CN(C2=CC=C(CN3CCN(C)CC3)C(F)C2)C1=O
InChIInChI=1S/C19H28FN3O/c1-14-10-15(2)19(24)23(12-14)17-5-4-16(18(20)11-17)13-22-8-6-21(3)7-9-22/h4-5,10,14,18H,6-9,11-13H2,1-3H3
InChIKeyBIKXTEXGVGXUGZ-UHFFFAOYSA-N
MW333.45 g/mol
LogP2.21
Rot. Bonds3

About 1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethyl-2,3-dihydropyridin-6-one

1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethyl-2,3-dihydropyridin-6-one (PubChem CID 123827004) has the molecular formula C19H28FN3O and a molecular weight of 333.45 g/mol. Its IUPAC name is 1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethyl-2,3-dihydropyridin-6-one.

Molecular Properties

Compound Name1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethyl-2,3-dihydropyridin-6-one
PubChem CID123827004
Molecular FormulaC19H28FN3O
Molecular Weight333.45 g/mol
Exact Mass333.22
IUPAC Name1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethyl-2,3-dihydropyridin-6-one
SMILESCC1=CC(C)CN(C2=CC=C(CN3CCN(C)CC3)C(F)C2)C1=O
InChIInChI=1S/C19H28FN3O/c1-14-10-15(2)19(24)23(12-14)17-5-4-16(18(20)11-17)13-22-8-6-21(3)7-9-22/h4-5,10,14,18H,6-9,11-13H2,1-3H3
InChIKeyBIKXTEXGVGXUGZ-UHFFFAOYSA-N
XLogP2.21
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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]-3,5-dimethyl-2,3-dihydropyridin-6-one?
The IUPAC name of 1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethyl-2,3-dihydropyridin-6-one (CID 123827004) is 1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethyl-2,3-dihydropyridin-6-one.
What is the SMILES notation for 1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethyl-2,3-dihydropyridin-6-one?
The canonical SMILES for 1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethyl-2,3-dihydropyridin-6-one is CC1=CC(C)CN(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]-3,5-dimethyl-2,3-dihydropyridin-6-one?
The InChIKey is BIKXTEXGVGXUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O/c1-14-10-15(2)19(24)23(12-14)17-5-4-16(18(20)11-17)13-22-8-6-21(3)7-9-22/h4-5,10,14,18H,6-9,11-13H2,1-3H3.
What are the key properties of 1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethyl-2,3-dihydropyridin-6-one?
1-[5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethyl-2,3-dihydropyridin-6-one has a molecular weight of 333.45 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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]-3,5-dimethyl-2,3-dihydropyridin-6-one is sourced from PubChem (CID 123827004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).