5-[4-[[4-[(3-fluorobenzimidazol-5-yl)methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one

C27H30FN5O2 — CID 167131952

IUPAC5-[4-[[4-[(3-fluorobenzimidazol-5-yl)methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one
SMILESCOc1cc(-c2cc(C)c(=O)n(C)c2)ccc1CN1CCN(Cc2ccc3ncn(F)c3c2)CC1
InChIInChI=1S/C27H30FN5O2/c1-19-12-23(16-30(2)27(19)34)21-5-6-22(26(14-21)35-3)17-32-10-8-31(9-11-32)15-20-4-7-24-25(13-20)33(28)18-29-24/h4-7,12-14,16,18H,8-11,15,17H2,1-3H3
InChIKeyQFJPCJZBROYRPE-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.77
Rot. Bonds6

About 5-[4-[[4-[(3-fluorobenzimidazol-5-yl)methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one

5-[4-[[4-[(3-fluorobenzimidazol-5-yl)methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one (PubChem CID 167131952) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is 5-[4-[[4-[(3-fluorobenzimidazol-5-yl)methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[[4-[(3-fluorobenzimidazol-5-yl)methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one
PubChem CID167131952
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC Name5-[4-[[4-[(3-fluorobenzimidazol-5-yl)methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one
SMILESCOc1cc(-c2cc(C)c(=O)n(C)c2)ccc1CN1CCN(Cc2ccc3ncn(F)c3c2)CC1
InChIInChI=1S/C27H30FN5O2/c1-19-12-23(16-30(2)27(19)34)21-5-6-22(26(14-21)35-3)17-32-10-8-31(9-11-32)15-20-4-7-24-25(13-20)33(28)18-29-24/h4-7,12-14,16,18H,8-11,15,17H2,1-3H3
InChIKeyQFJPCJZBROYRPE-UHFFFAOYSA-N
XLogP3.77
TPSA55.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-methoxy-4-(methylaminomethyl)phenyl]-1,3-dimethylpyridin-2-one
CID 134258720
5-[3-methoxy-4-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)methyl]phenyl]-1,3-dimethylpyridin-2-one
CID 167131888
chlorocyclobutane;5-(4-ethyl-3-methoxyphenyl)-1,3-dimethylpyridin-2-one
CID 145148149
1,3-dimethyl-5-[3-methyl-4-(piperazin-1-ylmethyl)phenyl]pyridin-2-one
CID 134247808
5-[4-(2,5-diazabicyclo[2.2.0]hexan-2-ylmethyl)-3-methoxyphenyl]-1,3-dimethylpyridin-2-one
CID 167131862
5-[4-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one
CID 134258604
5-[4-(chloromethyl)-3-methylphenyl]-1,3-dimethylpyridin-2-one
CID 134247830
7-(1,5-dimethyl-6-oxo-3-pyridinyl)-1,4-benzoxazin-2-one
CID 126572990
4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxy-6-methylbenzaldehyde;ethane
CID 145148169
methyl 3-methoxy-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxylate
CID 143424713
1-[[4-[4-(cyclopentyloxymethyl)phenyl]-2-methoxyphenyl]methyl]-4-methylpiperazine
CID 126671889
[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanamine
CID 84754851

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[(3-fluorobenzimidazol-5-yl)methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[4-[[4-[(3-fluorobenzimidazol-5-yl)methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one (CID 167131952) is 5-[4-[[4-[(3-fluorobenzimidazol-5-yl)methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[4-[[4-[(3-fluorobenzimidazol-5-yl)methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[4-[[4-[(3-fluorobenzimidazol-5-yl)methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one is COc1cc(-c2cc(C)c(=O)n(C)c2)ccc1CN1CCN(Cc2ccc3ncn(F)c3c2)CC1.
What is the InChIKey of 5-[4-[[4-[(3-fluorobenzimidazol-5-yl)methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one?
The InChIKey is QFJPCJZBROYRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-19-12-23(16-30(2)27(19)34)21-5-6-22(26(14-21)35-3)17-32-10-8-31(9-11-32)15-20-4-7-24-25(13-20)33(28)18-29-24/h4-7,12-14,16,18H,8-11,15,17H2,1-3H3.
What are the key properties of 5-[4-[[4-[(3-fluorobenzimidazol-5-yl)methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one?
5-[4-[[4-[(3-fluorobenzimidazol-5-yl)methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one has a molecular weight of 475.57 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-[(3-fluorobenzimidazol-5-yl)methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 167131952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).