tert-butyl N-[(3R)-6-fluoro-2-oxo-1-(1-phenylethylidene)-3,4-dihydroquinolin-1-ium-3-yl]carbamate

C22H24FN2O3+ — CID 178034380

IUPACtert-butyl N-[(3R)-6-fluoro-2-oxo-1-(1-phenylethylidene)-3,4-dihydroquinolin-1-ium-3-yl]carbamate
SMILESC/C(c1ccccc1)=[N+]1/C(=O)[C@H](NC(=O)OC(C)(C)C)Cc2cc(F)ccc21
InChIInChI=1S/C22H23FN2O3/c1-14(15-8-6-5-7-9-15)25-19-11-10-17(23)12-16(19)13-18(20(25)26)24-21(27)28-22(2,3)4/h5-12,18H,13H2,1-4H3/p+1/b25-14-/t18-/m1/s1
InChIKeyBGTMLDGONLNEPG-DBXOKZBGSA-O
MW383.44 g/mol
LogP3.95
Rot. Bonds2

About tert-butyl N-[(3R)-6-fluoro-2-oxo-1-(1-phenylethylidene)-3,4-dihydroquinolin-1-ium-3-yl]carbamate

tert-butyl N-[(3R)-6-fluoro-2-oxo-1-(1-phenylethylidene)-3,4-dihydroquinolin-1-ium-3-yl]carbamate (PubChem CID 178034380) has the molecular formula C22H24FN2O3+ and a molecular weight of 383.44 g/mol. Its IUPAC name is tert-butyl N-[(3R)-6-fluoro-2-oxo-1-(1-phenylethylidene)-3,4-dihydroquinolin-1-ium-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-6-fluoro-2-oxo-1-(1-phenylethylidene)-3,4-dihydroquinolin-1-ium-3-yl]carbamate
PubChem CID178034380
Molecular FormulaC22H24FN2O3+
Molecular Weight383.44 g/mol
Exact Mass383.18
IUPAC Nametert-butyl N-[(3R)-6-fluoro-2-oxo-1-(1-phenylethylidene)-3,4-dihydroquinolin-1-ium-3-yl]carbamate
SMILESC/C(c1ccccc1)=[N+]1/C(=O)[C@H](NC(=O)OC(C)(C)C)Cc2cc(F)ccc21
InChIInChI=1S/C22H23FN2O3/c1-14(15-8-6-5-7-9-15)25-19-11-10-17(23)12-16(19)13-18(20(25)26)24-21(27)28-22(2,3)4/h5-12,18H,13H2,1-4H3/p+1/b25-14-/t18-/m1/s1
InChIKeyBGTMLDGONLNEPG-DBXOKZBGSA-O
XLogP3.95
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3R)-6-fluoro-2-oxo-1-(1-phenylethylidene)-3,4-dihydroquinolin-1-ium-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 144863293
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid
CID 170679933
tert-butyl N-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamate
CID 95623664
tert-butyl N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 57049298
tert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
CID 63790273
tert-butyl N-[3-(4-fluoro-2-methoxyanilino)cyclobutyl]carbamate
CID 103759599
(3S)-3-amino-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;tert-butyl N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 159129582
tert-butyl N-[(3S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868948
tert-butyl N-[(1R)-3-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]cyclopentyl]carbamate;2-(4-chloro-6-fluoroquinazolin-2-yl)phenol
CID 158250863
(3R)-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid
CID 134608902
tert-butyl N-[3-(5-fluoro-2-methylanilino)cyclobutyl]carbamate
CID 80559248

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-6-fluoro-2-oxo-1-(1-phenylethylidene)-3,4-dihydroquinolin-1-ium-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-6-fluoro-2-oxo-1-(1-phenylethylidene)-3,4-dihydroquinolin-1-ium-3-yl]carbamate (CID 178034380) is tert-butyl N-[(3R)-6-fluoro-2-oxo-1-(1-phenylethylidene)-3,4-dihydroquinolin-1-ium-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-6-fluoro-2-oxo-1-(1-phenylethylidene)-3,4-dihydroquinolin-1-ium-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-6-fluoro-2-oxo-1-(1-phenylethylidene)-3,4-dihydroquinolin-1-ium-3-yl]carbamate is C/C(c1ccccc1)=[N+]1/C(=O)[C@H](NC(=O)OC(C)(C)C)Cc2cc(F)ccc21.
What is the InChIKey of tert-butyl N-[(3R)-6-fluoro-2-oxo-1-(1-phenylethylidene)-3,4-dihydroquinolin-1-ium-3-yl]carbamate?
The InChIKey is BGTMLDGONLNEPG-DBXOKZBGSA-O. The full InChI is InChI=1S/C22H23FN2O3/c1-14(15-8-6-5-7-9-15)25-19-11-10-17(23)12-16(19)13-18(20(25)26)24-21(27)28-22(2,3)4/h5-12,18H,13H2,1-4H3/p+1/b25-14-/t18-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-6-fluoro-2-oxo-1-(1-phenylethylidene)-3,4-dihydroquinolin-1-ium-3-yl]carbamate?
tert-butyl N-[(3R)-6-fluoro-2-oxo-1-(1-phenylethylidene)-3,4-dihydroquinolin-1-ium-3-yl]carbamate has a molecular weight of 383.44 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-6-fluoro-2-oxo-1-(1-phenylethylidene)-3,4-dihydroquinolin-1-ium-3-yl]carbamate is sourced from PubChem (CID 178034380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).