4-bromo-5-chloro-N-[2-(2,6-diethylphenyl)acetyl]-2-fluorobenzamide;7-bromo-6-chloro-1-(2,6-diethylphenyl)quinazoline-2,4-dione;4-bromo-5-chloro-2-fluorobenzamide;tert-butyl (3S)-4-[7-bromo-6-chloro-1-(2,6-diethylphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;2,6-diethylaniline;(2-fluorophenyl)boronic acid;4,6,7-trichloro-1-(2,6-diethylphenyl)quinazolin-2-one

C116H128BBr4Cl7F3N13O13 — CID 162263604

IUPAC4-bromo-5-chloro-N-[2-(2,6-diethylphenyl)acetyl]-2-fluorobenzamide;7-bromo-6-chloro-1-(2,6-diethylphenyl)quinazoline-2,4-dione;4-bromo-5-chloro-2-fluorobenzamide;tert-butyl (3S)-4-[7-bromo-6-chloro-1-(2,6-diethylphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;2,6-diethylaniline;(2-fluorophenyl)boronic acid;4,6,7-trichloro-1-(2,6-diethylphenyl)quinazolin-2-one
SMILESCCc1cccc(CC)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Br)cc21.CCc1cccc(CC)c1-n1c(=O)nc(Cl)c2cc(Cl)c(Cl)cc21.CCc1cccc(CC)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Br)cc21.CCc1cccc(CC)c1CC(=O)NC(=O)c1cc(Cl)c(Br)cc1F.CCc1cccc(CC)c1N.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.NC(=O)c1cc(Cl)c(Br)cc1F.OB(O)c1ccccc1F
InChIInChI=1S/C28H34BrClN4O3.C19H18BrClFNO2.C18H16BrClN2O2.C18H15Cl3N2O.C10H20N2O2.C10H15N.C7H4BrClFNO.C6H6BFO2/c1-7-18-10-9-11-19(8-2)24(18)34-23-15-21(29)22(30)14-20(23)25(31-26(34)35)33-13-12-32(16-17(33)3)27(36)37-28(4,5)6;1-3-11-6-5-7-12(4-2)13(11)9-18(24)23-19(25)14-8-16(21)15(20)10-17(14)22;1-3-10-6-5-7-11(4-2)16(10)22-15-9-13(19)14(20)8-12(15)17(23)21-18(22)24;1-3-10-6-5-7-11(4-2)16(10)23-15-9-14(20)13(19)8-12(15)17(21)22-18(23)24;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-3-8-6-5-7-9(4-2)10(8)11;8-4-2-6(10)3(7(11)12)1-5(4)9;8-6-4-2-1-3-5(6)7(9)10/h9-11,14-15,17H,7-8,12-13,16H2,1-6H3;5-8,10H,3-4,9H2,1-2H3,(H,23,24,25);5-9H,3-4H2,1-2H3,(H,21,23,24);5-9H,3-4H2,1-2H3;8,11H,5-7H2,1-4H3;5-7H,3-4,11H2,1-2H3;1-2H,(H2,11,12);1-4,9-10H/t17-;;;;8-;;;/m0...0.../s1
InChIKeyZZPBYKKSZSCFCG-OFMZBQHMSA-N
MW2547.97 g/mol
LogP26.38
Rot. Bonds19

About 4-bromo-5-chloro-N-[2-(2,6-diethylphenyl)acetyl]-2-fluorobenzamide;7-bromo-6-chloro-1-(2,6-diethylphenyl)quinazoline-2,4-dione;4-bromo-5-chloro-2-fluorobenzamide;tert-butyl (3S)-4-[7-bromo-6-chloro-1-(2,6-diethylphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;2,6-diethylaniline;(2-fluorophenyl)boronic acid;4,6,7-trichloro-1-(2,6-diethylphenyl)quinazolin-2-one

4-bromo-5-chloro-N-[2-(2,6-diethylphenyl)acetyl]-2-fluorobenzamide;7-bromo-6-chloro-1-(2,6-diethylphenyl)quinazoline-2,4-dione;4-bromo-5-chloro-2-fluorobenzamide;tert-butyl (3S)-4-[7-bromo-6-chloro-1-(2,6-diethylphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;2,6-diethylaniline;(2-fluorophenyl)boronic acid;4,6,7-trichloro-1-(2,6-diethylphenyl)quinazolin-2-one (PubChem CID 162263604) has the molecular formula C116H128BBr4Cl7F3N13O13 and a molecular weight of 2547.97 g/mol. Its IUPAC name is 4-bromo-5-chloro-N-[2-(2,6-diethylphenyl)acetyl]-2-fluorobenzamide;7-bromo-6-chloro-1-(2,6-diethylphenyl)quinazoline-2,4-dione;4-bromo-5-chloro-2-fluorobenzamide;tert-butyl (3S)-4-[7-bromo-6-chloro-1-(2,6-diethylphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;2,6-diethylaniline;(2-fluorophenyl)boronic acid;4,6,7-trichloro-1-(2,6-diethylphenyl)quinazolin-2-one.

Molecular Properties

Compound Name4-bromo-5-chloro-N-[2-(2,6-diethylphenyl)acetyl]-2-fluorobenzamide;7-bromo-6-chloro-1-(2,6-diethylphenyl)quinazoline-2,4-dione;4-bromo-5-chloro-2-fluorobenzamide;tert-butyl (3S)-4-[7-bromo-6-chloro-1-(2,6-diethylphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;2,6-diethylaniline;(2-fluorophenyl)boronic acid;4,6,7-trichloro-1-(2,6-diethylphenyl)quinazolin-2-one
PubChem CID162263604
Molecular FormulaC116H128BBr4Cl7F3N13O13
Molecular Weight2547.97 g/mol
Exact Mass2539.44
IUPAC Name4-bromo-5-chloro-N-[2-(2,6-diethylphenyl)acetyl]-2-fluorobenzamide;7-bromo-6-chloro-1-(2,6-diethylphenyl)quinazoline-2,4-dione;4-bromo-5-chloro-2-fluorobenzamide;tert-butyl (3S)-4-[7-bromo-6-chloro-1-(2,6-diethylphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;2,6-diethylaniline;(2-fluorophenyl)boronic acid;4,6,7-trichloro-1-(2,6-diethylphenyl)quinazolin-2-one
SMILESCCc1cccc(CC)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Br)cc21.CCc1cccc(CC)c1-n1c(=O)nc(Cl)c2cc(Cl)c(Cl)cc21.CCc1cccc(CC)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Br)cc21.CCc1cccc(CC)c1CC(=O)NC(=O)c1cc(Cl)c(Br)cc1F.CCc1cccc(CC)c1N.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.NC(=O)c1cc(Cl)c(Br)cc1F.OB(O)c1ccccc1F
InChIInChI=1S/C28H34BrClN4O3.C19H18BrClFNO2.C18H16BrClN2O2.C18H15Cl3N2O.C10H20N2O2.C10H15N.C7H4BrClFNO.C6H6BFO2/c1-7-18-10-9-11-19(8-2)24(18)34-23-15-21(29)22(30)14-20(23)25(31-26(34)35)33-13-12-32(16-17(33)3)27(36)37-28(4,5)6;1-3-11-6-5-7-12(4-2)13(11)9-18(24)23-19(25)14-8-16(21)15(20)10-17(14)22;1-3-10-6-5-7-11(4-2)16(10)22-15-9-13(19)14(20)8-12(15)17(23)21-18(22)24;1-3-10-6-5-7-11(4-2)16(10)23-15-9-14(20)13(19)8-12(15)17(21)22-18(23)24;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-3-8-6-5-7-9(4-2)10(8)11;8-4-2-6(10)3(7(11)12)1-5(4)9;8-6-4-2-1-3-5(6)7(9)10/h9-11,14-15,17H,7-8,12-13,16H2,1-6H3;5-8,10H,3-4,9H2,1-2H3,(H,23,24,25);5-9H,3-4H2,1-2H3,(H,21,23,24);5-9H,3-4H2,1-2H3;8,11H,5-7H2,1-4H3;5-7H,3-4,11H2,1-2H3;1-2H,(H2,11,12);1-4,9-10H/t17-;;;;8-;;;/m0...0.../s1
InChIKeyZZPBYKKSZSCFCG-OFMZBQHMSA-N
XLogP26.38
TPSA354.73 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002547.97
LogP ≤ 526.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 4-bromo-5-chloro-N-[2-(2,6-diethylphenyl)acetyl]-2-fluorobenzamide;7-bromo-6-chloro-1-(2,6-diethylphenyl)quinazoline-2,4-dione;4-bromo-5-chloro-2-fluorobenzamide;tert-butyl (3S)-4-[7-bromo-6-chloro-1-(2,6-diethylphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;2,6-diethylaniline;(2-fluorophenyl)boronic acid;4,6,7-trichloro-1-(2,6-diethylphenyl)quinazolin-2-one with MolForge

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Related Compounds

CID 158899730
CID 158899730
CID 160801718
CID 160801718
CID 159919992
CID 159919992
disodium;4-bromo-5-chloro-2-fluorobenzamide;4-bromo-5-chloro-2-fluoro-N-[(2-propan-2-ylphenyl)carbamoyl]benzamide;7-bromo-6-chloro-1-(2-propan-2-ylphenyl)quinazoline-2,4-dione;7-bromo-4,6-dichloro-1-(2-propan-2-ylphenyl)quinazolin-2-one;tert-butyl 7-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;hydride;(5-methyl-1H-indazol-4-yl)boronic acid;oxalyl dichloride;oxido formate;palladium;phosphoryl trichloride;2-propan-2-ylaniline;tetrakis(triphenylphosphane)
CID 165082316
4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 146235615
4-bromo-5-chloro-2-fluorobenzamide;tert-butyl-chloro-diphenylsilane;4-[2-[tert-butyl(diphenyl)silyl]oxy-6-fluorophenyl]-5-chloro-N-(2,2-dimethylpropylcarbamoyl)-2-fluorobenzamide;7-[2-[tert-butyl(diphenyl)silyl]oxy-6-fluorophenyl]-6-chloro-1-(2,2-dimethylpropyl)quinazoline-2,4-dione;4-[2-[tert-butyl(diphenyl)silyl]oxy-6-fluorophenyl]-5-chloro-2-fluorobenzamide;7-[2-[tert-butyl(diphenyl)silyl]oxy-6-fluorophenyl]-4,6-dichloro-1-(2,2-dimethylpropyl)quinazolin-2-one;5-chloro-2-fluoro-4-(2-fluoro-6-hydroxyphenyl)benzamide;2,2-dimethylpropan-1-amine;(2-fluoro-6-hydroxyphenyl)boronic acid;1-[(3S)-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 160765273
CID 167583509
CID 167583509
tert-butyl (3S)-4-[7-chloro-1-(2,6-dimethylphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 167088617
tert-butyl (3S)-4-[1-(2-tert-butylphenyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146235218
tert-butyl 4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 135378697
tert-butyl 4-[1-(4-bromo-2-propan-2-ylphenyl)-6,7-dichloro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146234941
tert-butyl (3S)-4-[6-chloro-1-(2-cyano-6-propan-2-ylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146254522

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-chloro-N-[2-(2,6-diethylphenyl)acetyl]-2-fluorobenzamide;7-bromo-6-chloro-1-(2,6-diethylphenyl)quinazoline-2,4-dione;4-bromo-5-chloro-2-fluorobenzamide;tert-butyl (3S)-4-[7-bromo-6-chloro-1-(2,6-diethylphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;2,6-diethylaniline;(2-fluorophenyl)boronic acid;4,6,7-trichloro-1-(2,6-diethylphenyl)quinazolin-2-one?
The IUPAC name of 4-bromo-5-chloro-N-[2-(2,6-diethylphenyl)acetyl]-2-fluorobenzamide;7-bromo-6-chloro-1-(2,6-diethylphenyl)quinazoline-2,4-dione;4-bromo-5-chloro-2-fluorobenzamide;tert-butyl (3S)-4-[7-bromo-6-chloro-1-(2,6-diethylphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;2,6-diethylaniline;(2-fluorophenyl)boronic acid;4,6,7-trichloro-1-(2,6-diethylphenyl)quinazolin-2-one (CID 162263604) is 4-bromo-5-chloro-N-[2-(2,6-diethylphenyl)acetyl]-2-fluorobenzamide;7-bromo-6-chloro-1-(2,6-diethylphenyl)quinazoline-2,4-dione;4-bromo-5-chloro-2-fluorobenzamide;tert-butyl (3S)-4-[7-bromo-6-chloro-1-(2,6-diethylphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;2,6-diethylaniline;(2-fluorophenyl)boronic acid;4,6,7-trichloro-1-(2,6-diethylphenyl)quinazolin-2-one.
What is the SMILES notation for 4-bromo-5-chloro-N-[2-(2,6-diethylphenyl)acetyl]-2-fluorobenzamide;7-bromo-6-chloro-1-(2,6-diethylphenyl)quinazoline-2,4-dione;4-bromo-5-chloro-2-fluorobenzamide;tert-butyl (3S)-4-[7-bromo-6-chloro-1-(2,6-diethylphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;2,6-diethylaniline;(2-fluorophenyl)boronic acid;4,6,7-trichloro-1-(2,6-diethylphenyl)quinazolin-2-one?
The canonical SMILES for 4-bromo-5-chloro-N-[2-(2,6-diethylphenyl)acetyl]-2-fluorobenzamide;7-bromo-6-chloro-1-(2,6-diethylphenyl)quinazoline-2,4-dione;4-bromo-5-chloro-2-fluorobenzamide;tert-butyl (3S)-4-[7-bromo-6-chloro-1-(2,6-diethylphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;2,6-diethylaniline;(2-fluorophenyl)boronic acid;4,6,7-trichloro-1-(2,6-diethylphenyl)quinazolin-2-one is CCc1cccc(CC)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Br)cc21.CCc1cccc(CC)c1-n1c(=O)nc(Cl)c2cc(Cl)c(Cl)cc21.CCc1cccc(CC)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Br)cc21.CCc1cccc(CC)c1CC(=O)NC(=O)c1cc(Cl)c(Br)cc1F.CCc1cccc(CC)c1N.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.NC(=O)c1cc(Cl)c(Br)cc1F.OB(O)c1ccccc1F.
What is the InChIKey of 4-bromo-5-chloro-N-[2-(2,6-diethylphenyl)acetyl]-2-fluorobenzamide;7-bromo-6-chloro-1-(2,6-diethylphenyl)quinazoline-2,4-dione;4-bromo-5-chloro-2-fluorobenzamide;tert-butyl (3S)-4-[7-bromo-6-chloro-1-(2,6-diethylphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;2,6-diethylaniline;(2-fluorophenyl)boronic acid;4,6,7-trichloro-1-(2,6-diethylphenyl)quinazolin-2-one?
The InChIKey is ZZPBYKKSZSCFCG-OFMZBQHMSA-N. The full InChI is InChI=1S/C28H34BrClN4O3.C19H18BrClFNO2.C18H16BrClN2O2.C18H15Cl3N2O.C10H20N2O2.C10H15N.C7H4BrClFNO.C6H6BFO2/c1-7-18-10-9-11-19(8-2)24(18)34-23-15-21(29)22(30)14-20(23)25(31-26(34)35)33-13-12-32(16-17(33)3)27(36)37-28(4,5)6;1-3-11-6-5-7-12(4-2)13(11)9-18(24)23-19(25)14-8-16(21)15(20)10-17(14)22;1-3-10-6-5-7-11(4-2)16(10)22-15-9-13(19)14(20)8-12(15)17(23)21-18(22)24;1-3-10-6-5-7-11(4-2)16(10)23-15-9-14(20)13(19)8-12(15)17(21)22-18(23)24;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-3-8-6-5-7-9(4-2)10(8)11;8-4-2-6(10)3(7(11)12)1-5(4)9;8-6-4-2-1-3-5(6)7(9)10/h9-11,14-15,17H,7-8,12-13,16H2,1-6H3;5-8,10H,3-4,9H2,1-2H3,(H,23,24,25);5-9H,3-4H2,1-2H3,(H,21,23,24);5-9H,3-4H2,1-2H3;8,11H,5-7H2,1-4H3;5-7H,3-4,11H2,1-2H3;1-2H,(H2,11,12);1-4,9-10H/t17-;;;;8-;;;/m0...0.../s1.
What are the key properties of 4-bromo-5-chloro-N-[2-(2,6-diethylphenyl)acetyl]-2-fluorobenzamide;7-bromo-6-chloro-1-(2,6-diethylphenyl)quinazoline-2,4-dione;4-bromo-5-chloro-2-fluorobenzamide;tert-butyl (3S)-4-[7-bromo-6-chloro-1-(2,6-diethylphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;2,6-diethylaniline;(2-fluorophenyl)boronic acid;4,6,7-trichloro-1-(2,6-diethylphenyl)quinazolin-2-one?
4-bromo-5-chloro-N-[2-(2,6-diethylphenyl)acetyl]-2-fluorobenzamide;7-bromo-6-chloro-1-(2,6-diethylphenyl)quinazoline-2,4-dione;4-bromo-5-chloro-2-fluorobenzamide;tert-butyl (3S)-4-[7-bromo-6-chloro-1-(2,6-diethylphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;2,6-diethylaniline;(2-fluorophenyl)boronic acid;4,6,7-trichloro-1-(2,6-diethylphenyl)quinazolin-2-one has a molecular weight of 2547.97 g/mol, XLogP of 26.38, 19 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-chloro-N-[2-(2,6-diethylphenyl)acetyl]-2-fluorobenzamide;7-bromo-6-chloro-1-(2,6-diethylphenyl)quinazoline-2,4-dione;4-bromo-5-chloro-2-fluorobenzamide;tert-butyl (3S)-4-[7-bromo-6-chloro-1-(2,6-diethylphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;2,6-diethylaniline;(2-fluorophenyl)boronic acid;4,6,7-trichloro-1-(2,6-diethylphenyl)quinazolin-2-one is sourced from PubChem (CID 162263604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).