2-[1-(3-fluoro-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate

C18H24FN3O5S — CID 175341918

IUPAC2-[1-(3-fluoro-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate
SMILESCOc1cc2ncc(F)c(N3CCC(CCOS(N)(=O)=O)CC3)c2cc1OC
InChIInChI=1S/C18H24FN3O5S/c1-25-16-9-13-15(10-17(16)26-2)21-11-14(19)18(13)22-6-3-12(4-7-22)5-8-27-28(20,23)24/h9-12H,3-8H2,1-2H3,(H2,20,23,24)
InChIKeyQEQKVIPQOVVINK-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.22
Rot. Bonds7

About 2-[1-(3-fluoro-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate

2-[1-(3-fluoro-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate (PubChem CID 175341918) has the molecular formula C18H24FN3O5S and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[1-(3-fluoro-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate.

Molecular Properties

Compound Name2-[1-(3-fluoro-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate
PubChem CID175341918
Molecular FormulaC18H24FN3O5S
Molecular Weight413.47 g/mol
Exact Mass413.14
IUPAC Name2-[1-(3-fluoro-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate
SMILESCOc1cc2ncc(F)c(N3CCC(CCOS(N)(=O)=O)CC3)c2cc1OC
InChIInChI=1S/C18H24FN3O5S/c1-25-16-9-13-15(10-17(16)26-2)21-11-14(19)18(13)22-6-3-12(4-7-22)5-8-27-28(20,23)24/h9-12H,3-8H2,1-2H3,(H2,20,23,24)
InChIKeyQEQKVIPQOVVINK-UHFFFAOYSA-N
XLogP2.22
TPSA103.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(3,6,7-trimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate
CID 175341820
2-[1-(2-cyclopropyloxy-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl sulfamate
CID 175385661
2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite
CID 167505895
disodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile
CID 163399385
4-[3-fluoro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid
CID 22284823
2-[1-[6,7-dimethoxy-2-oxo-1-(2-piperidin-4-ylethyl)quinolin-4-yl]piperidin-4-yl]ethyl sulfamate
CID 175341954
[1-(3-fluoro-8-methoxyquinolin-4-yl)piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane
CID 166561886
6,7-dimethoxy-4-[4-[methyl(sulfamoyl)amino]piperidin-1-yl]quinazoline
CID 167049154
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-dimethoxyphosphane;ethane
CID 154673008
[7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazolin-6-yl] dihydrogen phosphate
CID 155125330
2-[1-[(6,7-dimethoxyquinazolin-4-yl)methyl]piperidin-4-yl]ethyl carbamate
CID 175196931
4-(azepan-1-yl)-3-(4-chlorophenyl)sulfonyl-6,7-dimethoxyquinoline
CID 18559569

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluoro-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate?
The IUPAC name of 2-[1-(3-fluoro-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate (CID 175341918) is 2-[1-(3-fluoro-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate.
What is the SMILES notation for 2-[1-(3-fluoro-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate?
The canonical SMILES for 2-[1-(3-fluoro-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate is COc1cc2ncc(F)c(N3CCC(CCOS(N)(=O)=O)CC3)c2cc1OC.
What is the InChIKey of 2-[1-(3-fluoro-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate?
The InChIKey is QEQKVIPQOVVINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O5S/c1-25-16-9-13-15(10-17(16)26-2)21-11-14(19)18(13)22-6-3-12(4-7-22)5-8-27-28(20,23)24/h9-12H,3-8H2,1-2H3,(H2,20,23,24).
What are the key properties of 2-[1-(3-fluoro-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate?
2-[1-(3-fluoro-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate has a molecular weight of 413.47 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluoro-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate is sourced from PubChem (CID 175341918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).