1-[(2-amino-4-chloro-3-fluorophenyl)methyl]-7-bromo-2-methylquinolin-4-one;(E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one

C29H26Br2ClF2N3O2 — CID 157243173

IUPAC1-[(2-amino-4-chloro-3-fluorophenyl)methyl]-7-bromo-2-methylquinolin-4-one;(E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(Br)cc1F)N(C)C.Cc1cc(=O)c2ccc(Br)cc2n1Cc1ccc(Cl)c(F)c1N
InChIInChI=1S/C17H13BrClFN2O.C12H13BrFNO/c1-9-6-15(23)12-4-3-11(18)7-14(12)22(9)8-10-2-5-13(19)16(20)17(10)21;1-8(15(2)3)6-12(16)10-5-4-9(13)7-11(10)14/h2-7H,8,21H2,1H3;4-7H,1-3H3/b;8-6+
InChIKeyAVLDIBCFFXYIMX-ZQGZPJDTSA-N
MW681.80 g/mol
LogP7.73
Rot. Bonds5

About 1-[(2-amino-4-chloro-3-fluorophenyl)methyl]-7-bromo-2-methylquinolin-4-one;(E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one

1-[(2-amino-4-chloro-3-fluorophenyl)methyl]-7-bromo-2-methylquinolin-4-one;(E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one (PubChem CID 157243173) has the molecular formula C29H26Br2ClF2N3O2 and a molecular weight of 681.80 g/mol. Its IUPAC name is 1-[(2-amino-4-chloro-3-fluorophenyl)methyl]-7-bromo-2-methylquinolin-4-one;(E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name1-[(2-amino-4-chloro-3-fluorophenyl)methyl]-7-bromo-2-methylquinolin-4-one;(E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one
PubChem CID157243173
Molecular FormulaC29H26Br2ClF2N3O2
Molecular Weight681.80 g/mol
Exact Mass679.00
IUPAC Name1-[(2-amino-4-chloro-3-fluorophenyl)methyl]-7-bromo-2-methylquinolin-4-one;(E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(Br)cc1F)N(C)C.Cc1cc(=O)c2ccc(Br)cc2n1Cc1ccc(Cl)c(F)c1N
InChIInChI=1S/C17H13BrClFN2O.C12H13BrFNO/c1-9-6-15(23)12-4-3-11(18)7-14(12)22(9)8-10-2-5-13(19)16(20)17(10)21;1-8(15(2)3)6-12(16)10-5-4-9(13)7-11(10)14/h2-7H,8,21H2,1H3;4-7H,1-3H3/b;8-6+
InChIKeyAVLDIBCFFXYIMX-ZQGZPJDTSA-N
XLogP7.73
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.80
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one
CID 71150704
9-[(4-bromo-2-fluorophenyl)methyl]-7-(4-chlorophenyl)carbazole-4-carboxamide
CID 174414567
ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate
CID 24722240
2-(4-bromo-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)ethanone
CID 63081571
ethyl 2-(4-bromo-2-chlorophenyl)-3-(dimethylamino)prop-2-enoate
CID 67387329
1,2-bis(4-bromo-2-fluorophenyl)ethanone
CID 114905955
2,7-dibromo-9-[(2-methylphenyl)methyl]carbazole
CID 134294519
N-(2-aminophenyl)-4-bromo-N-ethyl-2-fluorobenzamide
CID 62101480
5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyridin-2-one
CID 79356172
3-(4-bromo-2-fluorophenyl)-3-oxopropanal
CID 82967650
[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] formate
CID 90436030
2-(4-bromo-2-fluorophenyl)-1-(2-chloro-4-fluorophenyl)ethanone
CID 63410449

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-chloro-3-fluorophenyl)methyl]-7-bromo-2-methylquinolin-4-one;(E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one?
The IUPAC name of 1-[(2-amino-4-chloro-3-fluorophenyl)methyl]-7-bromo-2-methylquinolin-4-one;(E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one (CID 157243173) is 1-[(2-amino-4-chloro-3-fluorophenyl)methyl]-7-bromo-2-methylquinolin-4-one;(E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for 1-[(2-amino-4-chloro-3-fluorophenyl)methyl]-7-bromo-2-methylquinolin-4-one;(E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one?
The canonical SMILES for 1-[(2-amino-4-chloro-3-fluorophenyl)methyl]-7-bromo-2-methylquinolin-4-one;(E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one is C/C(=C\C(=O)c1ccc(Br)cc1F)N(C)C.Cc1cc(=O)c2ccc(Br)cc2n1Cc1ccc(Cl)c(F)c1N.
What is the InChIKey of 1-[(2-amino-4-chloro-3-fluorophenyl)methyl]-7-bromo-2-methylquinolin-4-one;(E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one?
The InChIKey is AVLDIBCFFXYIMX-ZQGZPJDTSA-N. The full InChI is InChI=1S/C17H13BrClFN2O.C12H13BrFNO/c1-9-6-15(23)12-4-3-11(18)7-14(12)22(9)8-10-2-5-13(19)16(20)17(10)21;1-8(15(2)3)6-12(16)10-5-4-9(13)7-11(10)14/h2-7H,8,21H2,1H3;4-7H,1-3H3/b;8-6+.
What are the key properties of 1-[(2-amino-4-chloro-3-fluorophenyl)methyl]-7-bromo-2-methylquinolin-4-one;(E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one?
1-[(2-amino-4-chloro-3-fluorophenyl)methyl]-7-bromo-2-methylquinolin-4-one;(E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one has a molecular weight of 681.80 g/mol, XLogP of 7.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-chloro-3-fluorophenyl)methyl]-7-bromo-2-methylquinolin-4-one;(E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 157243173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).