methyl 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cycloheptane-1-carboxylate

C32H38FN3O3S — CID 169207488

IUPACmethyl 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cycloheptane-1-carboxylate
SMILESCOC(=O)C1(N2C(=O)CCc3ccc(CCN4CCN(c5cc(F)cc6sccc56)CC4)cc32)CCCCCC1
InChIInChI=1S/C32H38FN3O3S/c1-39-31(38)32(12-4-2-3-5-13-32)36-27-20-23(6-7-24(27)8-9-30(36)37)10-14-34-15-17-35(18-16-34)28-21-25(33)22-29-26(28)11-19-40-29/h6-7,11,19-22H,2-5,8-10,12-18H2,1H3
InChIKeyWYLKPXNGOYFJHT-UHFFFAOYSA-N
MW563.74 g/mol
LogP5.95
Rot. Bonds6

About methyl 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cycloheptane-1-carboxylate

methyl 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cycloheptane-1-carboxylate (PubChem CID 169207488) has the molecular formula C32H38FN3O3S and a molecular weight of 563.74 g/mol. Its IUPAC name is methyl 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cycloheptane-1-carboxylate
PubChem CID169207488
Molecular FormulaC32H38FN3O3S
Molecular Weight563.74 g/mol
Exact Mass563.26
IUPAC Namemethyl 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cycloheptane-1-carboxylate
SMILESCOC(=O)C1(N2C(=O)CCc3ccc(CCN4CCN(c5cc(F)cc6sccc56)CC4)cc32)CCCCCC1
InChIInChI=1S/C32H38FN3O3S/c1-39-31(38)32(12-4-2-3-5-13-32)36-27-20-23(6-7-24(27)8-9-30(36)37)10-14-34-15-17-35(18-16-34)28-21-25(33)22-29-26(28)11-19-40-29/h6-7,11,19-22H,2-5,8-10,12-18H2,1H3
InChIKeyWYLKPXNGOYFJHT-UHFFFAOYSA-N
XLogP5.95
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cyclohexane-1-carboxylic acid
CID 170172295
[1-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]cyclohexyl] hydrogen carbonate
CID 175952973
7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1-(2-phenylacetyl)-3,4-dihydroquinolin-2-one
CID 169207428
[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylpentanoate
CID 170171796
methyl 2-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]heptanoate
CID 169207506
methyl 2-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]decanoate
CID 169207464
[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl cyclopentanecarboxylate
CID 169207450
[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]-(2-methylprop-2-enyl)carbamic acid
CID 175953034
2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 169207508
[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-benzylcarbamate
CID 169207515
cyclohexylmethyl-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]carbamic acid
CID 175952981
3-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]pyridine-2-carboxylic acid
CID 170172486

Frequently Asked Questions

What is the IUPAC name of methyl 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cycloheptane-1-carboxylate?
The IUPAC name of methyl 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cycloheptane-1-carboxylate (CID 169207488) is methyl 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cycloheptane-1-carboxylate.
What is the SMILES notation for methyl 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cycloheptane-1-carboxylate?
The canonical SMILES for methyl 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cycloheptane-1-carboxylate is COC(=O)C1(N2C(=O)CCc3ccc(CCN4CCN(c5cc(F)cc6sccc56)CC4)cc32)CCCCCC1.
What is the InChIKey of methyl 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cycloheptane-1-carboxylate?
The InChIKey is WYLKPXNGOYFJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O3S/c1-39-31(38)32(12-4-2-3-5-13-32)36-27-20-23(6-7-24(27)8-9-30(36)37)10-14-34-15-17-35(18-16-34)28-21-25(33)22-29-26(28)11-19-40-29/h6-7,11,19-22H,2-5,8-10,12-18H2,1H3.
What are the key properties of methyl 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cycloheptane-1-carboxylate?
methyl 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cycloheptane-1-carboxylate has a molecular weight of 563.74 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cycloheptane-1-carboxylate is sourced from PubChem (CID 169207488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).