1-[(3-fluorophenyl)methyl]-7-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethoxy]-4-propan-2-ylquinolin-2-one

C28H34FN3O4 — CID 42878022

IUPAC1-[(3-fluorophenyl)methyl]-7-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethoxy]-4-propan-2-ylquinolin-2-one
SMILESCOCCN1CCN(C(=O)COc2ccc3c(C(C)C)cc(=O)n(Cc4cccc(F)c4)c3c2)CC1
InChIInChI=1S/C28H34FN3O4/c1-20(2)25-17-27(33)32(18-21-5-4-6-22(29)15-21)26-16-23(7-8-24(25)26)36-19-28(34)31-11-9-30(10-12-31)13-14-35-3/h4-8,15-17,20H,9-14,18-19H2,1-3H3
InChIKeyFUOKKVHOSQJNKB-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.48
Rot. Bonds9

About 1-[(3-fluorophenyl)methyl]-7-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethoxy]-4-propan-2-ylquinolin-2-one

1-[(3-fluorophenyl)methyl]-7-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethoxy]-4-propan-2-ylquinolin-2-one (PubChem CID 42878022) has the molecular formula C28H34FN3O4 and a molecular weight of 495.60 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-7-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethoxy]-4-propan-2-ylquinolin-2-one.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-7-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethoxy]-4-propan-2-ylquinolin-2-one
PubChem CID42878022
Molecular FormulaC28H34FN3O4
Molecular Weight495.60 g/mol
Exact Mass495.25
IUPAC Name1-[(3-fluorophenyl)methyl]-7-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethoxy]-4-propan-2-ylquinolin-2-one
SMILESCOCCN1CCN(C(=O)COc2ccc3c(C(C)C)cc(=O)n(Cc4cccc(F)c4)c3c2)CC1
InChIInChI=1S/C28H34FN3O4/c1-20(2)25-17-27(33)32(18-21-5-4-6-22(29)15-21)26-16-23(7-8-24(25)26)36-19-28(34)31-11-9-30(10-12-31)13-14-35-3/h4-8,15-17,20H,9-14,18-19H2,1-3H3
InChIKeyFUOKKVHOSQJNKB-UHFFFAOYSA-N
XLogP3.48
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1-(cyclopropylmethyl)-4-propan-2-ylquinolin-2-one
CID 42690353
7-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-1-(cyclobutylmethyl)-4-propan-2-ylquinolin-2-one
CID 42690372
1-[(3-fluorophenyl)methyl]-4-(2-methoxyethyl)piperazine
CID 121458782
1-[4-[2-(3-fluorophenoxy)acetyl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110818928
N-(cyclopropylmethyl)-2-[1-[(3-fluorophenyl)methyl]-4-methyl-2-oxoquinolin-7-yl]oxyacetamide
CID 42877905
2-(3-fluorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63308620
1-[4-[3-(3-fluorophenyl)propyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 110602349
1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 35529114
1-[4-[2-(3-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796896
1-[4-(2-methoxyethyl)piperazin-1-yl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone
CID 86913342
(5S)-1-[2-(3-fluorophenyl)ethyl]-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]piperidin-2-one
CID 26332109
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-7-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethoxy]-4-propan-2-ylquinolin-2-one?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-7-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethoxy]-4-propan-2-ylquinolin-2-one (CID 42878022) is 1-[(3-fluorophenyl)methyl]-7-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethoxy]-4-propan-2-ylquinolin-2-one.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-7-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethoxy]-4-propan-2-ylquinolin-2-one?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-7-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethoxy]-4-propan-2-ylquinolin-2-one is COCCN1CCN(C(=O)COc2ccc3c(C(C)C)cc(=O)n(Cc4cccc(F)c4)c3c2)CC1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-7-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethoxy]-4-propan-2-ylquinolin-2-one?
The InChIKey is FUOKKVHOSQJNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O4/c1-20(2)25-17-27(33)32(18-21-5-4-6-22(29)15-21)26-16-23(7-8-24(25)26)36-19-28(34)31-11-9-30(10-12-31)13-14-35-3/h4-8,15-17,20H,9-14,18-19H2,1-3H3.
What are the key properties of 1-[(3-fluorophenyl)methyl]-7-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethoxy]-4-propan-2-ylquinolin-2-one?
1-[(3-fluorophenyl)methyl]-7-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethoxy]-4-propan-2-ylquinolin-2-one has a molecular weight of 495.60 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-7-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethoxy]-4-propan-2-ylquinolin-2-one is sourced from PubChem (CID 42878022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).