methyl 4-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]piperazine-1-carboxylate

C23H22FN3O4 — CID 70752566

IUPACmethyl 4-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2cc3cc4c(cc3nc2-c2ccc(F)cc2)OCO4)CC1
InChIInChI=1S/C23H22FN3O4/c1-29-23(28)27-8-6-26(7-9-27)13-17-10-16-11-20-21(31-14-30-20)12-19(16)25-22(17)15-2-4-18(24)5-3-15/h2-5,10-12H,6-9,13-14H2,1H3
InChIKeyGFQIHELQWGABAN-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.65
Rot. Bonds3

About methyl 4-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]piperazine-1-carboxylate

methyl 4-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]piperazine-1-carboxylate (PubChem CID 70752566) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is methyl 4-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]piperazine-1-carboxylate
PubChem CID70752566
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Namemethyl 4-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2cc3cc4c(cc3nc2-c2ccc(F)cc2)OCO4)CC1
InChIInChI=1S/C23H22FN3O4/c1-29-23(28)27-8-6-26(7-9-27)13-17-10-16-11-20-21(31-14-30-20)12-19(16)25-22(17)15-2-4-18(24)5-3-15/h2-5,10-12H,6-9,13-14H2,1H3
InChIKeyGFQIHELQWGABAN-UHFFFAOYSA-N
XLogP3.65
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(3S)-1-[[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-methylpiperidin-3-ol
CID 95893706
N-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-1-thiophen-2-ylmethanamine
CID 26336142
N-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-2-phenylethanamine
CID 26337971
methyl 4-[[2-fluoro-3-[2-[2-fluoro-3-[(4-methoxycarbonylpiperazin-1-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]piperazine-1-carboxylate
CID 150289237
N-(4-fluorophenyl)-2-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]acetamide
CID 9330376
2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide
CID 166005024
methyl 4-[2-(4-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 110365716
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanone
CID 17096062
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070
ethyl 4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate
CID 25285258
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 43818915
methyl 3-(4-acetylpiperazin-1-yl)-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 141344541

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]piperazine-1-carboxylate (CID 70752566) is methyl 4-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2cc3cc4c(cc3nc2-c2ccc(F)cc2)OCO4)CC1.
What is the InChIKey of methyl 4-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]piperazine-1-carboxylate?
The InChIKey is GFQIHELQWGABAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4/c1-29-23(28)27-8-6-26(7-9-27)13-17-10-16-11-20-21(31-14-30-20)12-19(16)25-22(17)15-2-4-18(24)5-3-15/h2-5,10-12H,6-9,13-14H2,1H3.
What are the key properties of methyl 4-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]piperazine-1-carboxylate?
methyl 4-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]piperazine-1-carboxylate has a molecular weight of 423.44 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 70752566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).