(2S,4R)-1-(2,4-dichloro-5-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

C18H15Cl2FN2O2 — CID 51935821

IUPAC(2S,4R)-1-(2,4-dichloro-5-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESC[C@H]1C[C@@H](C(N)=O)c2ccccc2N1C(=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2FN2O2/c1-9-6-11(17(22)24)10-4-2-3-5-16(10)23(9)18(25)12-7-15(21)14(20)8-13(12)19/h2-5,7-9,11H,6H2,1H3,(H2,22,24)/t9-,11+/m0/s1
InChIKeyFKXWVXPYWNPQME-GXSJLCMTSA-N
MW381.23 g/mol
LogP4.14
Rot. Bonds2

About (2S,4R)-1-(2,4-dichloro-5-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

(2S,4R)-1-(2,4-dichloro-5-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (PubChem CID 51935821) has the molecular formula C18H15Cl2FN2O2 and a molecular weight of 381.23 g/mol. Its IUPAC name is (2S,4R)-1-(2,4-dichloro-5-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(2,4-dichloro-5-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
PubChem CID51935821
Molecular FormulaC18H15Cl2FN2O2
Molecular Weight381.23 g/mol
Exact Mass380.05
IUPAC Name(2S,4R)-1-(2,4-dichloro-5-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESC[C@H]1C[C@@H](C(N)=O)c2ccccc2N1C(=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2FN2O2/c1-9-6-11(17(22)24)10-4-2-3-5-16(10)23(9)18(25)12-7-15(21)14(20)8-13(12)19/h2-5,7-9,11H,6H2,1H3,(H2,22,24)/t9-,11+/m0/s1
InChIKeyFKXWVXPYWNPQME-GXSJLCMTSA-N
XLogP4.14
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 51935811
2-methyl-1-(5-methylpyrazine-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxamide
CID 71943051
(2S,4S)-1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 51935791
(2R,4S)-1-(2-tert-butyl-1,3-thiazole-5-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 95190329
1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 69401406
1-(2-amino-2-oxoethyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 167920926
(2R,4S)-1-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 124856955
(2,5-dichlorophenyl)-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 29176451
[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone
CID 124689802
[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone
CID 124691606
[(2S,4R)-4-amino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-fluorophenyl)methanone
CID 68923463
[(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-fluorophenyl)methanone
CID 1048856

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2,4-dichloro-5-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The IUPAC name of (2S,4R)-1-(2,4-dichloro-5-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (CID 51935821) is (2S,4R)-1-(2,4-dichloro-5-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.
What is the SMILES notation for (2S,4R)-1-(2,4-dichloro-5-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The canonical SMILES for (2S,4R)-1-(2,4-dichloro-5-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is C[C@H]1C[C@@H](C(N)=O)c2ccccc2N1C(=O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of (2S,4R)-1-(2,4-dichloro-5-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The InChIKey is FKXWVXPYWNPQME-GXSJLCMTSA-N. The full InChI is InChI=1S/C18H15Cl2FN2O2/c1-9-6-11(17(22)24)10-4-2-3-5-16(10)23(9)18(25)12-7-15(21)14(20)8-13(12)19/h2-5,7-9,11H,6H2,1H3,(H2,22,24)/t9-,11+/m0/s1.
What are the key properties of (2S,4R)-1-(2,4-dichloro-5-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
(2S,4R)-1-(2,4-dichloro-5-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide has a molecular weight of 381.23 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2,4-dichloro-5-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is sourced from PubChem (CID 51935821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).