ethyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C19H20BrNO3 — CID 1367562

IUPACethyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Br
InChIInChI=1S/C19H20BrNO3/c1-3-24-19(23)16-11(2)21-14-9-6-10-15(22)18(14)17(16)12-7-4-5-8-13(12)20/h4-5,7-8,17,21H,3,6,9-10H2,1-2H3/t17-/m1/s1
InChIKeyJZKSLOWOXAHBDP-QGZVFWFLSA-N
MW390.28 g/mol
LogP3.98
Rot. Bonds3

About ethyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

ethyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1367562) has the molecular formula C19H20BrNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is ethyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1367562
Molecular FormulaC19H20BrNO3
Molecular Weight390.28 g/mol
Exact Mass389.06
IUPAC Nameethyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Br
InChIInChI=1S/C19H20BrNO3/c1-3-24-19(23)16-11(2)21-14-9-6-10-15(22)18(14)17(16)12-7-4-5-8-13(12)20/h4-5,7-8,17,21H,3,6,9-10H2,1-2H3/t17-/m1/s1
InChIKeyJZKSLOWOXAHBDP-QGZVFWFLSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043665
2-phenoxyethyl 4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2873074
cyclohexyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1367719
(4-methoxyphenyl)methyl (4R)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1360143
ethyl 2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2763934
ethyl 4-[2-(4-carbamoylphenyl)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 68977619
ethyl 4-[5-[(2-bromophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4600356
ethyl (4R)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 721479
ethyl (4R)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1099567
butyl 4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2848281
(4S)-4-(2-bromophenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1014765
2-ethoxyethyl 4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847969

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1367562) is ethyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Br.
What is the InChIKey of ethyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is JZKSLOWOXAHBDP-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20BrNO3/c1-3-24-19(23)16-11(2)21-14-9-6-10-15(22)18(14)17(16)12-7-4-5-8-13(12)20/h4-5,7-8,17,21H,3,6,9-10H2,1-2H3/t17-/m1/s1.
What are the key properties of ethyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
ethyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 390.28 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1367562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).