7-[(8R)-7-amino-8-methyl-5-azaspiro[2.5]octan-2-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride

C21H22ClF3N4O2S — CID 20792071

IUPAC7-[(8R)-7-amino-8-methyl-5-azaspiro[2.5]octan-2-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride
SMILESC[C@H]1C(N)CNCC12CC2c1c(F)c(F)c2c(=O)c3c(=O)[nH]sc3n(C3CC3)c2c1F.Cl
InChIInChI=1S/C21H21F3N4O2S.ClH/c1-7-10(25)5-26-6-21(7)4-9(21)11-14(22)15(23)12-17(16(11)24)28(8-2-3-8)20-13(18(12)29)19(30)27-31-20;/h7-10,26H,2-6,25H2,1H3,(H,27,30);1H/t7-,9?,10?,21?;/m0./s1
InChIKeyNVJAZHYTRRRZAZ-HEXYMDHXSA-N
MW486.95 g/mol
LogP3.12
Rot. Bonds2

About 7-[(8R)-7-amino-8-methyl-5-azaspiro[2.5]octan-2-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride

7-[(8R)-7-amino-8-methyl-5-azaspiro[2.5]octan-2-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride (PubChem CID 20792071) has the molecular formula C21H22ClF3N4O2S and a molecular weight of 486.95 g/mol. Its IUPAC name is 7-[(8R)-7-amino-8-methyl-5-azaspiro[2.5]octan-2-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride.

Molecular Properties

Compound Name7-[(8R)-7-amino-8-methyl-5-azaspiro[2.5]octan-2-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride
PubChem CID20792071
Molecular FormulaC21H22ClF3N4O2S
Molecular Weight486.95 g/mol
Exact Mass486.11
IUPAC Name7-[(8R)-7-amino-8-methyl-5-azaspiro[2.5]octan-2-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride
SMILESC[C@H]1C(N)CNCC12CC2c1c(F)c(F)c2c(=O)c3c(=O)[nH]sc3n(C3CC3)c2c1F.Cl
InChIInChI=1S/C21H21F3N4O2S.ClH/c1-7-10(25)5-26-6-21(7)4-9(21)11-14(22)15(23)12-17(16(11)24)28(8-2-3-8)20-13(18(12)29)19(30)27-31-20;/h7-10,26H,2-6,25H2,1H3,(H,27,30);1H/t7-,9?,10?,21?;/m0./s1
InChIKeyNVJAZHYTRRRZAZ-HEXYMDHXSA-N
XLogP3.12
TPSA92.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.95
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 7-[(8R)-7-amino-8-methyl-5-azaspiro[2.5]octan-2-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(8R)-7-amino-8-methyl-5-azaspiro[2.5]octan-2-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride?
The IUPAC name of 7-[(8R)-7-amino-8-methyl-5-azaspiro[2.5]octan-2-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride (CID 20792071) is 7-[(8R)-7-amino-8-methyl-5-azaspiro[2.5]octan-2-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride.
What is the SMILES notation for 7-[(8R)-7-amino-8-methyl-5-azaspiro[2.5]octan-2-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride?
The canonical SMILES for 7-[(8R)-7-amino-8-methyl-5-azaspiro[2.5]octan-2-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride is C[C@H]1C(N)CNCC12CC2c1c(F)c(F)c2c(=O)c3c(=O)[nH]sc3n(C3CC3)c2c1F.Cl.
What is the InChIKey of 7-[(8R)-7-amino-8-methyl-5-azaspiro[2.5]octan-2-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride?
The InChIKey is NVJAZHYTRRRZAZ-HEXYMDHXSA-N. The full InChI is InChI=1S/C21H21F3N4O2S.ClH/c1-7-10(25)5-26-6-21(7)4-9(21)11-14(22)15(23)12-17(16(11)24)28(8-2-3-8)20-13(18(12)29)19(30)27-31-20;/h7-10,26H,2-6,25H2,1H3,(H,27,30);1H/t7-,9?,10?,21?;/m0./s1.
What are the key properties of 7-[(8R)-7-amino-8-methyl-5-azaspiro[2.5]octan-2-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride?
7-[(8R)-7-amino-8-methyl-5-azaspiro[2.5]octan-2-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride has a molecular weight of 486.95 g/mol, XLogP of 3.12, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(8R)-7-amino-8-methyl-5-azaspiro[2.5]octan-2-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride is sourced from PubChem (CID 20792071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).