6-bromo-3-phenylquinazolin-4-one;N-[2-(4-fluorophenyl)-5-(4-oxo-3-phenylquinazolin-6-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide

C72H64BBrF2N6O12S2 — CID 160505717

IUPAC6-bromo-3-phenylquinazolin-4-one;N-[2-(4-fluorophenyl)-5-(4-oxo-3-phenylquinazolin-6-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn(-c5ccccc5)c(=O)c4c3)cc12.CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(B3OC(C)(C)C(C)(C)O3)cc12.O=c1c2cc(Br)ccc2ncn1-c1ccccc1
InChIInChI=1S/C33H26FN3O5S.C25H29BFNO6S.C14H9BrN2O/c1-4-29(38)31-26-17-24(21-12-15-27-25(16-21)33(39)37(19-35-27)23-8-6-5-7-9-23)28(36(2)43(3,40)41)18-30(26)42-32(31)20-10-13-22(34)14-11-20;1-8-20(29)22-17-13-18(26-33-24(2,3)25(4,5)34-26)19(28(6)35(7,30)31)14-21(17)32-23(22)15-9-11-16(27)12-10-15;15-10-6-7-13-12(8-10)14(18)17(9-16-13)11-4-2-1-3-5-11/h5-19H,4H2,1-3H3;9-14H,8H2,1-7H3;1-9H
InChIKeyQSJJTVZVMQYYHJ-UHFFFAOYSA-N
MW1398.18 g/mol
LogP14.27
Rot. Bonds14

About 6-bromo-3-phenylquinazolin-4-one;N-[2-(4-fluorophenyl)-5-(4-oxo-3-phenylquinazolin-6-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide

6-bromo-3-phenylquinazolin-4-one;N-[2-(4-fluorophenyl)-5-(4-oxo-3-phenylquinazolin-6-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide (PubChem CID 160505717) has the molecular formula C72H64BBrF2N6O12S2 and a molecular weight of 1398.18 g/mol. Its IUPAC name is 6-bromo-3-phenylquinazolin-4-one;N-[2-(4-fluorophenyl)-5-(4-oxo-3-phenylquinazolin-6-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name6-bromo-3-phenylquinazolin-4-one;N-[2-(4-fluorophenyl)-5-(4-oxo-3-phenylquinazolin-6-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
PubChem CID160505717
Molecular FormulaC72H64BBrF2N6O12S2
Molecular Weight1398.18 g/mol
Exact Mass1396.33
IUPAC Name6-bromo-3-phenylquinazolin-4-one;N-[2-(4-fluorophenyl)-5-(4-oxo-3-phenylquinazolin-6-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn(-c5ccccc5)c(=O)c4c3)cc12.CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(B3OC(C)(C)C(C)(C)O3)cc12.O=c1c2cc(Br)ccc2ncn1-c1ccccc1
InChIInChI=1S/C33H26FN3O5S.C25H29BFNO6S.C14H9BrN2O/c1-4-29(38)31-26-17-24(21-12-15-27-25(16-21)33(39)37(19-35-27)23-8-6-5-7-9-23)28(36(2)43(3,40)41)18-30(26)42-32(31)20-10-13-22(34)14-11-20;1-8-20(29)22-17-13-18(26-33-24(2,3)25(4,5)34-26)19(28(6)35(7,30)31)14-21(17)32-23(22)15-9-11-16(27)12-10-15;15-10-6-7-13-12(8-10)14(18)17(9-16-13)11-4-2-1-3-5-11/h5-19H,4H2,1-3H3;9-14H,8H2,1-7H3;1-9H
InChIKeyQSJJTVZVMQYYHJ-UHFFFAOYSA-N
XLogP14.27
TPSA223.42 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001398.18
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-bromo-3-phenylquinazolin-4-one;N-[2-(4-fluorophenyl)-5-(4-oxo-3-phenylquinazolin-6-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

N-[2-(2,4-difluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 157225688
4-chloro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-15-carbaldehyde;N-[2-(4-fluorophenyl)-5-(15-formyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 158246913
5-bromo-2-phenyl-1H-indene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-phenyl-1H-indol-5-yl)-1-benzofuran-3-carboxamide;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide
CID 158029180
N-[5-[3-(aminomethyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 157470829
N-[[4-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]phenyl]methyl]benzamide
CID 160862240
2-(4-fluorophenyl)-5-[3-[1-(4-fluorophenyl)ethyl]-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123344791
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(1-oxoisoquinolin-2-yl)phenyl]-1-benzofuran-3-carboxamide
CID 71141984
2-(4-fluorophenyl)-5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71295706
CID 144763925
CID 144763925
N-[5-(3-fluoro-4-methylphenyl)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 160593191
N-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-fluorophenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
CID 157274343
2-(4-fluorophenyl)-5-[3-(5-fluoro-2-pyridinyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 89435992

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-phenylquinazolin-4-one;N-[2-(4-fluorophenyl)-5-(4-oxo-3-phenylquinazolin-6-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The IUPAC name of 6-bromo-3-phenylquinazolin-4-one;N-[2-(4-fluorophenyl)-5-(4-oxo-3-phenylquinazolin-6-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide (CID 160505717) is 6-bromo-3-phenylquinazolin-4-one;N-[2-(4-fluorophenyl)-5-(4-oxo-3-phenylquinazolin-6-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for 6-bromo-3-phenylquinazolin-4-one;N-[2-(4-fluorophenyl)-5-(4-oxo-3-phenylquinazolin-6-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The canonical SMILES for 6-bromo-3-phenylquinazolin-4-one;N-[2-(4-fluorophenyl)-5-(4-oxo-3-phenylquinazolin-6-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide is CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn(-c5ccccc5)c(=O)c4c3)cc12.CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(B3OC(C)(C)C(C)(C)O3)cc12.O=c1c2cc(Br)ccc2ncn1-c1ccccc1.
What is the InChIKey of 6-bromo-3-phenylquinazolin-4-one;N-[2-(4-fluorophenyl)-5-(4-oxo-3-phenylquinazolin-6-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The InChIKey is QSJJTVZVMQYYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN3O5S.C25H29BFNO6S.C14H9BrN2O/c1-4-29(38)31-26-17-24(21-12-15-27-25(16-21)33(39)37(19-35-27)23-8-6-5-7-9-23)28(36(2)43(3,40)41)18-30(26)42-32(31)20-10-13-22(34)14-11-20;1-8-20(29)22-17-13-18(26-33-24(2,3)25(4,5)34-26)19(28(6)35(7,30)31)14-21(17)32-23(22)15-9-11-16(27)12-10-15;15-10-6-7-13-12(8-10)14(18)17(9-16-13)11-4-2-1-3-5-11/h5-19H,4H2,1-3H3;9-14H,8H2,1-7H3;1-9H.
What are the key properties of 6-bromo-3-phenylquinazolin-4-one;N-[2-(4-fluorophenyl)-5-(4-oxo-3-phenylquinazolin-6-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
6-bromo-3-phenylquinazolin-4-one;N-[2-(4-fluorophenyl)-5-(4-oxo-3-phenylquinazolin-6-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide has a molecular weight of 1398.18 g/mol, XLogP of 14.27, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-phenylquinazolin-4-one;N-[2-(4-fluorophenyl)-5-(4-oxo-3-phenylquinazolin-6-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 160505717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).