7-[(3R,4R)-3-amino-4-(2-hydroxyethyl)piperidin-1-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

C20H21F3N4O3S — CID 91381405

IUPAC7-[(3R,4R)-3-amino-4-(2-hydroxyethyl)piperidin-1-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESN[C@H]1CN(c2c(F)c(F)c3c(=O)c4c(=O)[nH]sc4n(C4CC4)c3c2F)CC[C@@H]1CCO
InChIInChI=1S/C20H21F3N4O3S/c21-13-11-16(27(9-1-2-9)20-12(18(11)29)19(30)25-31-20)15(23)17(14(13)22)26-5-3-8(4-6-28)10(24)7-26/h8-10,28H,1-7,24H2,(H,25,30)/t8-,10+/m1/s1
InChIKeyQEDPXZYJHVEYFX-SCZZXKLOSA-N
MW454.47 g/mol
LogP2.19
Rot. Bonds4

About 7-[(3R,4R)-3-amino-4-(2-hydroxyethyl)piperidin-1-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

7-[(3R,4R)-3-amino-4-(2-hydroxyethyl)piperidin-1-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (PubChem CID 91381405) has the molecular formula C20H21F3N4O3S and a molecular weight of 454.47 g/mol. Its IUPAC name is 7-[(3R,4R)-3-amino-4-(2-hydroxyethyl)piperidin-1-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.

Molecular Properties

Compound Name7-[(3R,4R)-3-amino-4-(2-hydroxyethyl)piperidin-1-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
PubChem CID91381405
Molecular FormulaC20H21F3N4O3S
Molecular Weight454.47 g/mol
Exact Mass454.13
IUPAC Name7-[(3R,4R)-3-amino-4-(2-hydroxyethyl)piperidin-1-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESN[C@H]1CN(c2c(F)c(F)c3c(=O)c4c(=O)[nH]sc4n(C4CC4)c3c2F)CC[C@@H]1CCO
InChIInChI=1S/C20H21F3N4O3S/c21-13-11-16(27(9-1-2-9)20-12(18(11)29)19(30)25-31-20)15(23)17(14(13)22)26-5-3-8(4-6-28)10(24)7-26/h8-10,28H,1-7,24H2,(H,25,30)/t8-,10+/m1/s1
InChIKeyQEDPXZYJHVEYFX-SCZZXKLOSA-N
XLogP2.19
TPSA104.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[(3R,4R)-3-amino-4-(2-hydroxyethyl)piperidin-1-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione with MolForge

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Related Compounds

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
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-(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
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
5-[3-(aminomethyl)-4-nitrosopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 91198449
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
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-aminopyrrolidin-1-yl)-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b][1,8]naphthyridine-3,4-dione
CID 21294379
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
3-acetyl-1-cyclopropyl-7-[(3S,4R)-4-ethyl-3-methylpiperidin-1-yl]-2-ethylsulfanyl-5,6,8-trifluoroquinolin-4-one
CID 142147442
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-(3-amino-4-fluorophenyl)-9-cyclopropyl-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 11996804

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4R)-3-amino-4-(2-hydroxyethyl)piperidin-1-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The IUPAC name of 7-[(3R,4R)-3-amino-4-(2-hydroxyethyl)piperidin-1-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (CID 91381405) is 7-[(3R,4R)-3-amino-4-(2-hydroxyethyl)piperidin-1-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.
What is the SMILES notation for 7-[(3R,4R)-3-amino-4-(2-hydroxyethyl)piperidin-1-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The canonical SMILES for 7-[(3R,4R)-3-amino-4-(2-hydroxyethyl)piperidin-1-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is N[C@H]1CN(c2c(F)c(F)c3c(=O)c4c(=O)[nH]sc4n(C4CC4)c3c2F)CC[C@@H]1CCO.
What is the InChIKey of 7-[(3R,4R)-3-amino-4-(2-hydroxyethyl)piperidin-1-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The InChIKey is QEDPXZYJHVEYFX-SCZZXKLOSA-N. The full InChI is InChI=1S/C20H21F3N4O3S/c21-13-11-16(27(9-1-2-9)20-12(18(11)29)19(30)25-31-20)15(23)17(14(13)22)26-5-3-8(4-6-28)10(24)7-26/h8-10,28H,1-7,24H2,(H,25,30)/t8-,10+/m1/s1.
What are the key properties of 7-[(3R,4R)-3-amino-4-(2-hydroxyethyl)piperidin-1-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
7-[(3R,4R)-3-amino-4-(2-hydroxyethyl)piperidin-1-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione has a molecular weight of 454.47 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4R)-3-amino-4-(2-hydroxyethyl)piperidin-1-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is sourced from PubChem (CID 91381405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).