2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-[(4-fluorophenyl)methoxy]-1-methylpyridin-4-one

C26H26FN3O5 — CID 30858952

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-[(4-fluorophenyl)methoxy]-1-methylpyridin-4-one
SMILESCn1cc(OCc2ccc(F)cc2)c(=O)cc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H26FN3O5/c1-28-15-25(33-16-18-2-5-20(27)6-3-18)22(31)13-21(28)26(32)30-10-8-29(9-11-30)14-19-4-7-23-24(12-19)35-17-34-23/h2-7,12-13,15H,8-11,14,16-17H2,1H3
InChIKeyKKSOGMYWNLXCLR-UHFFFAOYSA-N
MW479.51 g/mol
LogP2.79
Rot. Bonds6

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-[(4-fluorophenyl)methoxy]-1-methylpyridin-4-one

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-[(4-fluorophenyl)methoxy]-1-methylpyridin-4-one (PubChem CID 30858952) has the molecular formula C26H26FN3O5 and a molecular weight of 479.51 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-[(4-fluorophenyl)methoxy]-1-methylpyridin-4-one.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-[(4-fluorophenyl)methoxy]-1-methylpyridin-4-one
PubChem CID30858952
Molecular FormulaC26H26FN3O5
Molecular Weight479.51 g/mol
Exact Mass479.19
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-[(4-fluorophenyl)methoxy]-1-methylpyridin-4-one
SMILESCn1cc(OCc2ccc(F)cc2)c(=O)cc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H26FN3O5/c1-28-15-25(33-16-18-2-5-20(27)6-3-18)22(31)13-21(28)26(32)30-10-8-29(9-11-30)14-19-4-7-23-24(12-19)35-17-34-23/h2-7,12-13,15H,8-11,14,16-17H2,1H3
InChIKeyKKSOGMYWNLXCLR-UHFFFAOYSA-N
XLogP2.79
TPSA73.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-[(4-fluorophenyl)methoxy]-1-methylpyridin-4-one with MolForge

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methanone
CID 19293180
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-oxo-5-phenylmethoxypyridine-2-carboxamide
CID 42440575
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanone
CID 17096062
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 17421616
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 43818915
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone
CID 17460963
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 2361184
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[(2,3-dichlorophenoxy)methyl]phenyl]methanone
CID 19293211
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylindol-2-yl)methanone
CID 6733619
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110691102
methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 50925668
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one
CID 30131757

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-[(4-fluorophenyl)methoxy]-1-methylpyridin-4-one?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-[(4-fluorophenyl)methoxy]-1-methylpyridin-4-one (CID 30858952) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-[(4-fluorophenyl)methoxy]-1-methylpyridin-4-one.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-[(4-fluorophenyl)methoxy]-1-methylpyridin-4-one?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-[(4-fluorophenyl)methoxy]-1-methylpyridin-4-one is Cn1cc(OCc2ccc(F)cc2)c(=O)cc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-[(4-fluorophenyl)methoxy]-1-methylpyridin-4-one?
The InChIKey is KKSOGMYWNLXCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O5/c1-28-15-25(33-16-18-2-5-20(27)6-3-18)22(31)13-21(28)26(32)30-10-8-29(9-11-30)14-19-4-7-23-24(12-19)35-17-34-23/h2-7,12-13,15H,8-11,14,16-17H2,1H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-[(4-fluorophenyl)methoxy]-1-methylpyridin-4-one?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-[(4-fluorophenyl)methoxy]-1-methylpyridin-4-one has a molecular weight of 479.51 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-[(4-fluorophenyl)methoxy]-1-methylpyridin-4-one is sourced from PubChem (CID 30858952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).