[7-chloro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl] N-(2,2,2-trichloroacetyl)carbamate

C20H16Cl4N2O4 — CID 178034338

IUPAC[7-chloro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl] N-(2,2,2-trichloroacetyl)carbamate
SMILESC[C@@H](c1ccccc1)N1C(=O)C(OC(=O)NC(=O)C(Cl)(Cl)Cl)Cc2ccc(Cl)cc21
InChIInChI=1S/C20H16Cl4N2O4/c1-11(12-5-3-2-4-6-12)26-15-10-14(21)8-7-13(15)9-16(17(26)27)30-19(29)25-18(28)20(22,23)24/h2-8,10-11,16H,9H2,1H3,(H,25,28,29)/t11-,16?/m0/s1
InChIKeyGLDZZCOMQNZEKG-CHPOKUKFSA-N
MW490.17 g/mol
LogP4.98
Rot. Bonds3

About [7-chloro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl] N-(2,2,2-trichloroacetyl)carbamate

[7-chloro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl] N-(2,2,2-trichloroacetyl)carbamate (PubChem CID 178034338) has the molecular formula C20H16Cl4N2O4 and a molecular weight of 490.17 g/mol. Its IUPAC name is [7-chloro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl] N-(2,2,2-trichloroacetyl)carbamate.

Molecular Properties

Compound Name[7-chloro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl] N-(2,2,2-trichloroacetyl)carbamate
PubChem CID178034338
Molecular FormulaC20H16Cl4N2O4
Molecular Weight490.17 g/mol
Exact Mass487.99
IUPAC Name[7-chloro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl] N-(2,2,2-trichloroacetyl)carbamate
SMILESC[C@@H](c1ccccc1)N1C(=O)C(OC(=O)NC(=O)C(Cl)(Cl)Cl)Cc2ccc(Cl)cc21
InChIInChI=1S/C20H16Cl4N2O4/c1-11(12-5-3-2-4-6-12)26-15-10-14(21)8-7-13(15)9-16(17(26)27)30-19(29)25-18(28)20(22,23)24/h2-8,10-11,16H,9H2,1H3,(H,25,28,29)/t11-,16?/m0/s1
InChIKeyGLDZZCOMQNZEKG-CHPOKUKFSA-N
XLogP4.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.17
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-7-chloro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl] carbamate
CID 178034093
tert-butyl N-[(3R)-7-cyano-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate
CID 178034140
[(3R)-7-chloro-2-oxo-1-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroquinolin-3-yl]urea
CID 178034334
tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethoxy)-3,4-dihydroquinolin-3-yl]carbamate
CID 178034326
tert-butyl N-[(3R)-7-nitro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate
CID 178034199
tert-butyl N-[(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-7-methylsulfonyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 178034442
(3R)-3-amino-7-chloro-1-[(1S)-1-(3-fluorophenyl)ethyl]-3,4-dihydroquinolin-2-one
CID 178034432
[(3R)-7-[(1R)-1-hydroxyethyl]-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]urea
CID 178034142
tert-butyl N-[(3R)-8-chloro-2-oxo-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate
CID 178034453
(3R)-3-amino-7-(hydroxymethyl)-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-2-one
CID 178034416
tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-(3-phenoxyphenyl)ethyl]-3,4-dihydroquinolin-3-yl]carbamate
CID 178034272
(3R)-3-amino-7-(1-hydroxycyclopropyl)-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-2-one
CID 178034245

Frequently Asked Questions

What is the IUPAC name of [7-chloro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl] N-(2,2,2-trichloroacetyl)carbamate?
The IUPAC name of [7-chloro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl] N-(2,2,2-trichloroacetyl)carbamate (CID 178034338) is [7-chloro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl] N-(2,2,2-trichloroacetyl)carbamate.
What is the SMILES notation for [7-chloro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl] N-(2,2,2-trichloroacetyl)carbamate?
The canonical SMILES for [7-chloro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl] N-(2,2,2-trichloroacetyl)carbamate is C[C@@H](c1ccccc1)N1C(=O)C(OC(=O)NC(=O)C(Cl)(Cl)Cl)Cc2ccc(Cl)cc21.
What is the InChIKey of [7-chloro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl] N-(2,2,2-trichloroacetyl)carbamate?
The InChIKey is GLDZZCOMQNZEKG-CHPOKUKFSA-N. The full InChI is InChI=1S/C20H16Cl4N2O4/c1-11(12-5-3-2-4-6-12)26-15-10-14(21)8-7-13(15)9-16(17(26)27)30-19(29)25-18(28)20(22,23)24/h2-8,10-11,16H,9H2,1H3,(H,25,28,29)/t11-,16?/m0/s1.
What are the key properties of [7-chloro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl] N-(2,2,2-trichloroacetyl)carbamate?
[7-chloro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl] N-(2,2,2-trichloroacetyl)carbamate has a molecular weight of 490.17 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl] N-(2,2,2-trichloroacetyl)carbamate is sourced from PubChem (CID 178034338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).