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

C21H25FN4O3S — CID 66742227

IUPAC9-cyclopropyl-7-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESCOc1c(N2CCC(CN(C)C)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIInChI=1S/C21H25FN4O3S/c1-24(2)9-11-6-7-25(10-11)17-14(22)8-13-16(19(17)29-3)26(12-4-5-12)21-15(18(13)27)20(28)23-30-21/h8,11-12H,4-7,9-10H2,1-3H3,(H,23,28)
InChIKeyFCEIZUFYTSCAFC-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.78
Rot. Bonds5

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

9-cyclopropyl-7-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (PubChem CID 66742227) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is 9-cyclopropyl-7-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.

Molecular Properties

Compound Name9-cyclopropyl-7-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
PubChem CID66742227
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name9-cyclopropyl-7-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESCOc1c(N2CCC(CN(C)C)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIInChI=1S/C21H25FN4O3S/c1-24(2)9-11-6-7-25(10-11)17-14(22)8-13-16(19(17)29-3)26(12-4-5-12)21-15(18(13)27)20(28)23-30-21/h8,11-12H,4-7,9-10H2,1-3H3,(H,23,28)
InChIKeyFCEIZUFYTSCAFC-UHFFFAOYSA-N
XLogP2.78
TPSA70.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopropyl-7-[3-[(dimethylamino)methyl]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-[(dimethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (CID 66742227) is 9-cyclopropyl-7-[3-[(dimethylamino)methyl]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-[(dimethylamino)methyl]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-[(dimethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is COc1c(N2CCC(CN(C)C)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12.
What is the InChIKey of 9-cyclopropyl-7-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The InChIKey is FCEIZUFYTSCAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c1-24(2)9-11-6-7-25(10-11)17-14(22)8-13-16(19(17)29-3)26(12-4-5-12)21-15(18(13)27)20(28)23-30-21/h8,11-12H,4-7,9-10H2,1-3H3,(H,23,28).
What are the key properties of 9-cyclopropyl-7-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
9-cyclopropyl-7-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione has a molecular weight of 432.52 g/mol, XLogP of 2.78, 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-[(dimethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is sourced from PubChem (CID 66742227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).