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

C25H28FN5O3S — CID 177173104

IUPAC7-[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
SMILESCOc1cc2nc(-c3ccc(N4CCC4)nc3)cc(N3CCC4(C3)CN(C)S(=O)(=O)C4)c2cc1F
InChIInChI=1S/C25H28FN5O3S/c1-29-14-25(16-35(29,32)33)6-9-31(15-25)22-11-20(17-4-5-24(27-13-17)30-7-3-8-30)28-21-12-23(34-2)19(26)10-18(21)22/h4-5,10-13H,3,6-9,14-16H2,1-2H3
InChIKeyXKMHLBMLJLVREX-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.13
Rot. Bonds4

About 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

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 (PubChem CID 177173104) has the molecular formula C25H28FN5O3S and a molecular weight of 497.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID177173104
Molecular FormulaC25H28FN5O3S
Molecular Weight497.60 g/mol
Exact Mass497.19
IUPAC Name7-[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
SMILESCOc1cc2nc(-c3ccc(N4CCC4)nc3)cc(N3CCC4(C3)CN(C)S(=O)(=O)C4)c2cc1F
InChIInChI=1S/C25H28FN5O3S/c1-29-14-25(16-35(29,32)33)6-9-31(15-25)22-11-20(17-4-5-24(27-13-17)30-7-3-8-30)28-21-12-23(34-2)19(26)10-18(21)22/h4-5,10-13H,3,6-9,14-16H2,1-2H3
InChIKeyXKMHLBMLJLVREX-UHFFFAOYSA-N
XLogP3.13
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-[6-(azetidin-1-yl)-3-pyridinyl]-4-chloro-6-fluoro-7-methoxyquinoline
CID 177172502
2-[6-(azetidin-1-yl)-3-pyridinyl]-6,7-dimethoxy-4-pyrrolidin-1-ylquinoline
CID 177174184
[1-[2-[6-(azetidin-1-yl)-3-pyridinyl]-6-fluoro-7-methoxyquinolin-4-yl]pyrrolidin-3-yl]methanol
CID 177174104
4-chloro-6-fluoro-7-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)quinoline
CID 177174040
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
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
8-(6-fluoro-7-methoxyquinolin-4-yl)-2-methyl-2,8-diazaspiro[4.5]decane
CID 157040955
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
tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 177172504
tert-butyl 3-[[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]oxymethyl]azetidine-1-carboxylate
CID 177174210
5-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)pyridin-2-amine
CID 177173158
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2nc(-c3ccc(N4CCC4)nc3)cc(N3CCC4(C3)CN(C)S(=O)(=O)C4)c2cc1F.
What is the InChIKey of 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?
The InChIKey is XKMHLBMLJLVREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3S/c1-29-14-25(16-35(29,32)33)6-9-31(15-25)22-11-20(17-4-5-24(27-13-17)30-7-3-8-30)28-21-12-23(34-2)19(26)10-18(21)22/h4-5,10-13H,3,6-9,14-16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 497.60 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177173104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).