9-cyclopropyl-7-[3-[1-(dimethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

C22H27FN4O3S — CID 67444535

IUPAC9-cyclopropyl-7-[3-[1-(dimethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESCOc1c(N2CCC(C(C)N(C)C)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIInChI=1S/C22H27FN4O3S/c1-11(25(2)3)12-7-8-26(10-12)18-15(23)9-14-17(20(18)30-4)27(13-5-6-13)22-16(19(14)28)21(29)24-31-22/h9,11-13H,5-8,10H2,1-4H3,(H,24,29)
InChIKeyLXGUTKQICOKDDJ-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.16
Rot. Bonds5

About 9-cyclopropyl-7-[3-[1-(dimethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

9-cyclopropyl-7-[3-[1-(dimethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (PubChem CID 67444535) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is 9-cyclopropyl-7-[3-[1-(dimethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.

Molecular Properties

Compound Name9-cyclopropyl-7-[3-[1-(dimethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
PubChem CID67444535
Molecular FormulaC22H27FN4O3S
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC Name9-cyclopropyl-7-[3-[1-(dimethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESCOc1c(N2CCC(C(C)N(C)C)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIInChI=1S/C22H27FN4O3S/c1-11(25(2)3)12-7-8-26(10-12)18-15(23)9-14-17(20(18)30-4)27(13-5-6-13)22-16(19(14)28)21(29)24-31-22/h9,11-13H,5-8,10H2,1-4H3,(H,24,29)
InChIKeyLXGUTKQICOKDDJ-UHFFFAOYSA-N
XLogP3.16
TPSA70.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

9-cyclopropyl-7-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 66742227
7-[(3R)-3-[amino(1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride
CID 53236097
9-cyclopropyl-6-fluoro-8-methoxy-7-[(3R)-3-[2-(2-methylpropylamino)propan-2-yl]pyrrolidin-1-yl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 53238830
9-cyclopropyl-7-[3-[2-(cyclopropylamino)propan-2-yl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride
CID 53238831
7-[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-9-cyclopropyl-8-(difluoromethoxy)-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 24959485
7-(3-amino-4-fluorophenyl)-9-cyclopropyl-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 11996804
1-cyclopropyl-7-[3-[1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride
CID 140504612
1-cyclopropyl-7-[3-[1-(dimethylamino)ethyl]pyrrolidin-1-yl]-8-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 19046008
3-amino-7-[(3R)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 10199584
9-cyclopropyl-8-ethyl-6-fluoro-7-(4-hydroxy-3-methoxyphenyl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 89431332
difluoroboranyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[(3R)-3-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
CID 10076266
9-cyclopropyl-6,7-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 14668979

Frequently Asked Questions

What is the IUPAC name of 9-cyclopropyl-7-[3-[1-(dimethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The IUPAC name of 9-cyclopropyl-7-[3-[1-(dimethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (CID 67444535) is 9-cyclopropyl-7-[3-[1-(dimethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.
What is the SMILES notation for 9-cyclopropyl-7-[3-[1-(dimethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The canonical SMILES for 9-cyclopropyl-7-[3-[1-(dimethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is COc1c(N2CCC(C(C)N(C)C)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12.
What is the InChIKey of 9-cyclopropyl-7-[3-[1-(dimethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The InChIKey is LXGUTKQICOKDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S/c1-11(25(2)3)12-7-8-26(10-12)18-15(23)9-14-17(20(18)30-4)27(13-5-6-13)22-16(19(14)28)21(29)24-31-22/h9,11-13H,5-8,10H2,1-4H3,(H,24,29).
What are the key properties of 9-cyclopropyl-7-[3-[1-(dimethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
9-cyclopropyl-7-[3-[1-(dimethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione has a molecular weight of 446.55 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropyl-7-[3-[1-(dimethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is sourced from PubChem (CID 67444535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).