tert-butyl N-[6-amino-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-3-yl]carbamate

C21H23F3N4O4 — CID 177164949

IUPACtert-butyl N-[6-amino-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-3-yl]carbamate
SMILESCN1C(=O)C(NC(=O)OC(C)(C)C)Cc2cc(N)cc(Oc3cccc(C(F)(F)F)n3)c21
InChIInChI=1S/C21H23F3N4O4/c1-20(2,3)32-19(30)26-13-9-11-8-12(25)10-14(17(11)28(4)18(13)29)31-16-7-5-6-15(27-16)21(22,23)24/h5-8,10,13H,9,25H2,1-4H3,(H,26,30)
InChIKeyBHFDWYFHIKEZNU-UHFFFAOYSA-N
MW452.43 g/mol
LogP3.89
Rot. Bonds3

About tert-butyl N-[6-amino-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-3-yl]carbamate

tert-butyl N-[6-amino-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-3-yl]carbamate (PubChem CID 177164949) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is tert-butyl N-[6-amino-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-amino-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-3-yl]carbamate
PubChem CID177164949
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Nametert-butyl N-[6-amino-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-3-yl]carbamate
SMILESCN1C(=O)C(NC(=O)OC(C)(C)C)Cc2cc(N)cc(Oc3cccc(C(F)(F)F)n3)c21
InChIInChI=1S/C21H23F3N4O4/c1-20(2,3)32-19(30)26-13-9-11-8-12(25)10-14(17(11)28(4)18(13)29)31-16-7-5-6-15(27-16)21(22,23)24/h5-8,10,13H,9,25H2,1-4H3,(H,26,30)
InChIKeyBHFDWYFHIKEZNU-UHFFFAOYSA-N
XLogP3.89
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-methylcyclopropyl) N-[3-(carbamoylamino)-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-6-yl]carbamate
CID 177165050
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
[(3R)-1-methyl-2-oxo-8-[2-(trifluoromethyl)phenoxy]-3,4-dihydroquinolin-3-yl]urea
CID 170702663
tert-butyl N-(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamate
CID 58735408
1-[5-amino-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone
CID 116541482
tert-butyl N-[(5S)-7-hydroxy-2-(3-methylphenyl)-6-oxo-4,5-dihydropyrazolo[3,4-b]pyridin-5-yl]carbamate
CID 71076382
tert-butyl N-[(11S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
CID 155189855
tert-butyl N-[(3R)-1-(cyclopentylmethyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-3-yl]carbamate
CID 178034394
tert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868947
tert-butyl N-(7-deuterio-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)carbamate
CID 118564331
tert-butyl N-[(3S)-1-(6-amino-4-chloro-2-pyridinyl)-2-oxopyrrolidin-3-yl]carbamate
CID 158748267
tert-butyl N-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamate
CID 95623664

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-amino-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[6-amino-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-3-yl]carbamate (CID 177164949) is tert-butyl N-[6-amino-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-amino-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-amino-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-3-yl]carbamate is CN1C(=O)C(NC(=O)OC(C)(C)C)Cc2cc(N)cc(Oc3cccc(C(F)(F)F)n3)c21.
What is the InChIKey of tert-butyl N-[6-amino-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-3-yl]carbamate?
The InChIKey is BHFDWYFHIKEZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c1-20(2,3)32-19(30)26-13-9-11-8-12(25)10-14(17(11)28(4)18(13)29)31-16-7-5-6-15(27-16)21(22,23)24/h5-8,10,13H,9,25H2,1-4H3,(H,26,30).
What are the key properties of tert-butyl N-[6-amino-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-3-yl]carbamate?
tert-butyl N-[6-amino-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-3-yl]carbamate has a molecular weight of 452.43 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-amino-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-3-yl]carbamate is sourced from PubChem (CID 177164949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).