7-(3-amino-4-fluorophenyl)-9-cyclopropyl-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

C20H16FN3O3S — CID 11996804

IUPAC7-(3-amino-4-fluorophenyl)-9-cyclopropyl-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESCOc1c(-c2ccc(F)c(N)c2)ccc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIInChI=1S/C20H16FN3O3S/c1-27-18-11(9-2-7-13(21)14(22)8-9)5-6-12-16(18)24(10-3-4-10)20-15(17(12)25)19(26)23-28-20/h2,5-8,10H,3-4,22H2,1H3,(H,23,26)
InChIKeyLNYWHTDBPMBNAO-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.64
Rot. Bonds3

About 7-(3-amino-4-fluorophenyl)-9-cyclopropyl-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

7-(3-amino-4-fluorophenyl)-9-cyclopropyl-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (PubChem CID 11996804) has the molecular formula C20H16FN3O3S and a molecular weight of 397.43 g/mol. Its IUPAC name is 7-(3-amino-4-fluorophenyl)-9-cyclopropyl-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.

Molecular Properties

Compound Name7-(3-amino-4-fluorophenyl)-9-cyclopropyl-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
PubChem CID11996804
Molecular FormulaC20H16FN3O3S
Molecular Weight397.43 g/mol
Exact Mass397.09
IUPAC Name7-(3-amino-4-fluorophenyl)-9-cyclopropyl-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESCOc1c(-c2ccc(F)c(N)c2)ccc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIInChI=1S/C20H16FN3O3S/c1-27-18-11(9-2-7-13(21)14(22)8-9)5-6-12-16(18)24(10-3-4-10)20-15(17(12)25)19(26)23-28-20/h2,5-8,10H,3-4,22H2,1H3,(H,23,26)
InChIKeyLNYWHTDBPMBNAO-UHFFFAOYSA-N
XLogP3.64
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-4-fluorophenyl)-9-cyclopropyl-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The IUPAC name of 7-(3-amino-4-fluorophenyl)-9-cyclopropyl-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (CID 11996804) is 7-(3-amino-4-fluorophenyl)-9-cyclopropyl-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.
What is the SMILES notation for 7-(3-amino-4-fluorophenyl)-9-cyclopropyl-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The canonical SMILES for 7-(3-amino-4-fluorophenyl)-9-cyclopropyl-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is COc1c(-c2ccc(F)c(N)c2)ccc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12.
What is the InChIKey of 7-(3-amino-4-fluorophenyl)-9-cyclopropyl-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The InChIKey is LNYWHTDBPMBNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3S/c1-27-18-11(9-2-7-13(21)14(22)8-9)5-6-12-16(18)24(10-3-4-10)20-15(17(12)25)19(26)23-28-20/h2,5-8,10H,3-4,22H2,1H3,(H,23,26).
What are the key properties of 7-(3-amino-4-fluorophenyl)-9-cyclopropyl-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
7-(3-amino-4-fluorophenyl)-9-cyclopropyl-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione has a molecular weight of 397.43 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-amino-4-fluorophenyl)-9-cyclopropyl-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is sourced from PubChem (CID 11996804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).