7-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-9-ethyl-6,8-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

C17H17ClF2N4O2S — CID 19981971

IUPAC7-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-9-ethyl-6,8-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESCCn1c2s[nH]c(=O)c2c(=O)c2cc(F)c(N3CC(Cl)C(CN)C3)c(F)c21
InChIInChI=1S/C17H17ClF2N4O2S/c1-2-24-13-8(15(25)11-16(26)22-27-17(11)24)3-10(19)14(12(13)20)23-5-7(4-21)9(18)6-23/h3,7,9H,2,4-6,21H2,1H3,(H,22,26)
InChIKeyLKTMHPDKGLCYDJ-UHFFFAOYSA-N
MW414.87 g/mol
LogP2.20
Rot. Bonds3

About 7-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-9-ethyl-6,8-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

7-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-9-ethyl-6,8-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (PubChem CID 19981971) has the molecular formula C17H17ClF2N4O2S and a molecular weight of 414.87 g/mol. Its IUPAC name is 7-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-9-ethyl-6,8-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.

Molecular Properties

Compound Name7-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-9-ethyl-6,8-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
PubChem CID19981971
Molecular FormulaC17H17ClF2N4O2S
Molecular Weight414.87 g/mol
Exact Mass414.07
IUPAC Name7-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-9-ethyl-6,8-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESCCn1c2s[nH]c(=O)c2c(=O)c2cc(F)c(N3CC(Cl)C(CN)C3)c(F)c21
InChIInChI=1S/C17H17ClF2N4O2S/c1-2-24-13-8(15(25)11-16(26)22-27-17(11)24)3-10(19)14(12(13)20)23-5-7(4-21)9(18)6-23/h3,7,9H,2,4-6,21H2,1H3,(H,22,26)
InChIKeyLKTMHPDKGLCYDJ-UHFFFAOYSA-N
XLogP2.20
TPSA84.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-9-ethyl-6,8-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

7-(4-aminocyclohexyl)-9-ethyl-6,8-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 19841305
7-(3-aminocyclopentyl)-9-ethyl-6,8-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 19841356
4-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-3-fluoro-8-methyl-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione
CID 54128570
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
5-[3-(aminomethyl)-4-nitrosopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 91198449
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
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
7-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15595862
tert-butyl N-[1-(9-ethyl-6,8-difluoro-5-methyl-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyrrolidin-3-yl]carbamate
CID 14620488
7-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride
CID 66742002
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-6,7-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 14668979

Frequently Asked Questions

What is the IUPAC name of 7-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-9-ethyl-6,8-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The IUPAC name of 7-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-9-ethyl-6,8-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (CID 19981971) is 7-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-9-ethyl-6,8-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.
What is the SMILES notation for 7-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-9-ethyl-6,8-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The canonical SMILES for 7-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-9-ethyl-6,8-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is CCn1c2s[nH]c(=O)c2c(=O)c2cc(F)c(N3CC(Cl)C(CN)C3)c(F)c21.
What is the InChIKey of 7-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-9-ethyl-6,8-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The InChIKey is LKTMHPDKGLCYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N4O2S/c1-2-24-13-8(15(25)11-16(26)22-27-17(11)24)3-10(19)14(12(13)20)23-5-7(4-21)9(18)6-23/h3,7,9H,2,4-6,21H2,1H3,(H,22,26).
What are the key properties of 7-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-9-ethyl-6,8-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
7-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-9-ethyl-6,8-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione has a molecular weight of 414.87 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-9-ethyl-6,8-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is sourced from PubChem (CID 19981971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).