2-[4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N,N-dimethylethanamine

C26H30FN3O4S — CID 177173101

IUPAC2-[4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N,N-dimethylethanamine
SMILESCOc1cc2nc(-c3ccc(OCCN(C)C)cc3)cc(N3CCC4(C3)CS(=O)(=O)C4)c2cc1F
InChIInChI=1S/C26H30FN3O4S/c1-29(2)10-11-34-19-6-4-18(5-7-19)22-13-24(20-12-21(27)25(33-3)14-23(20)28-22)30-9-8-26(15-30)16-35(31,32)17-26/h4-7,12-14H,8-11,15-17H2,1-3H3
InChIKeyUUWCFZRTXUPJDD-UHFFFAOYSA-N
MW499.61 g/mol
LogP3.61
Rot. Bonds7

About 2-[4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N,N-dimethylethanamine

2-[4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 177173101) has the molecular formula C26H30FN3O4S and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-[4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID177173101
Molecular FormulaC26H30FN3O4S
Molecular Weight499.61 g/mol
Exact Mass499.19
IUPAC Name2-[4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N,N-dimethylethanamine
SMILESCOc1cc2nc(-c3ccc(OCCN(C)C)cc3)cc(N3CCC4(C3)CS(=O)(=O)C4)c2cc1F
InChIInChI=1S/C26H30FN3O4S/c1-29(2)10-11-34-19-6-4-18(5-7-19)22-13-24(20-12-21(27)25(33-3)14-23(20)28-22)30-9-8-26(15-30)16-35(31,32)17-26/h4-7,12-14H,8-11,15-17H2,1-3H3
InChIKeyUUWCFZRTXUPJDD-UHFFFAOYSA-N
XLogP3.61
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N,N-dimethylethanamine with MolForge

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Related Compounds

7-[2-[6-(azetidin-1-yl)-3-pyridinyl]-6-fluoro-7-methoxyquinolin-4-yl]-3-methyl-2λ6-thia-3,7-diazaspiro[4.4]nonane 2,2-dioxide
CID 177173104
2-[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine;ethane;molecular hydrogen
CID 177173416
2-[4-[4-(2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine
CID 177173172
N'-[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]-N,N'-dimethylethane-1,2-diamine
CID 177173749
1-[[4-[4-(6-azaspiro[3.4]octan-6-yl)-7-methoxyquinolin-2-yl]phenoxy]methyl]-N-methylcyclopropan-1-amine;molecular hydrogen
CID 177173257
8-(6-fluoro-7-methoxyquinolin-4-yl)-2-methyl-2,8-diazaspiro[4.5]decane
CID 157040955
N,N-dimethyl-2-[6-[2-(methylamino)ethoxy]-3-pyridinyl]-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)quinolin-7-amine
CID 177173317
[1-[2-[6-(azetidin-1-yl)-3-pyridinyl]-6-fluoro-7-methoxyquinolin-4-yl]pyrrolidin-3-yl]methanol
CID 177174104
1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methylquinolin-7-yl]imidazolidin-2-one
CID 169413875
2-[2-[6-(azetidin-1-yl)-1,2-dihydropyridin-3-yl]-6-fluoro-7-methoxyquinolin-4-yl]-2,9-diazaspiro[4.5]decane
CID 177173191
N,N-dimethyl-2-[2-(4-propoxyphenyl)quinolin-4-yl]oxyethanamine
CID 71734010
tert-butyl N-(2,2-dimethylpropyl)-N-[2-[[5-[6-fluoro-7-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)quinolin-2-yl]-2-pyridinyl]-methylamino]ethyl]carbamate
CID 177173583

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N,N-dimethylethanamine (CID 177173101) is 2-[4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N,N-dimethylethanamine is COc1cc2nc(-c3ccc(OCCN(C)C)cc3)cc(N3CCC4(C3)CS(=O)(=O)C4)c2cc1F.
What is the InChIKey of 2-[4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is UUWCFZRTXUPJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4S/c1-29(2)10-11-34-19-6-4-18(5-7-19)22-13-24(20-12-21(27)25(33-3)14-23(20)28-22)30-9-8-26(15-30)16-35(31,32)17-26/h4-7,12-14H,8-11,15-17H2,1-3H3.
What are the key properties of 2-[4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N,N-dimethylethanamine?
2-[4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 499.61 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 177173101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).