5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one;tert-butyl 3-[2-(2-bromoethoxy)-5-chlorophenyl]benzoate;tert-butyl 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoate

C72H70Br2Cl2F2N6O10 — CID 165091606

IUPAC5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one;tert-butyl 3-[2-(2-bromoethoxy)-5-chlorophenyl]benzoate;tert-butyl 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2cc(Cl)ccc2OCCBr)c1.COc1ccc(CN(C)c2nc3c(F)ccc(Br)c3c(=O)[nH]2)cc1.COc1ccc(CN(C)c2nc3c(F)ccc(CCOc4ccc(Cl)cc4-c4cccc(C(=O)OC(C)(C)C)c4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C36H35ClFN3O5.C19H20BrClO3.C17H15BrFN3O2/c1-36(2,3)46-34(43)25-8-6-7-24(19-25)28-20-26(37)12-16-30(28)45-18-17-23-11-15-29(38)32-31(23)33(42)40-35(39-32)41(4)21-22-9-13-27(44-5)14-10-22;1-19(2,3)24-18(22)14-6-4-5-13(11-14)16-12-15(21)7-8-17(16)23-10-9-20;1-22(9-10-3-5-11(24-2)6-4-10)17-20-15-13(19)8-7-12(18)14(15)16(23)21-17/h6-16,19-20H,17-18,21H2,1-5H3,(H,39,40,42);4-8,11-12H,9-10H2,1-3H3;3-8H,9H2,1-2H3,(H,20,21,23)
InChIKeyWUOCOTCFPLNUOH-UHFFFAOYSA-N
MW1448.09 g/mol
LogP16.81
Rot. Bonds19

About 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one;tert-butyl 3-[2-(2-bromoethoxy)-5-chlorophenyl]benzoate;tert-butyl 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoate

5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one;tert-butyl 3-[2-(2-bromoethoxy)-5-chlorophenyl]benzoate;tert-butyl 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoate (PubChem CID 165091606) has the molecular formula C72H70Br2Cl2F2N6O10 and a molecular weight of 1448.09 g/mol. Its IUPAC name is 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one;tert-butyl 3-[2-(2-bromoethoxy)-5-chlorophenyl]benzoate;tert-butyl 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoate.

Molecular Properties

Compound Name5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one;tert-butyl 3-[2-(2-bromoethoxy)-5-chlorophenyl]benzoate;tert-butyl 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoate
PubChem CID165091606
Molecular FormulaC72H70Br2Cl2F2N6O10
Molecular Weight1448.09 g/mol
Exact Mass1444.29
IUPAC Name5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one;tert-butyl 3-[2-(2-bromoethoxy)-5-chlorophenyl]benzoate;tert-butyl 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2cc(Cl)ccc2OCCBr)c1.COc1ccc(CN(C)c2nc3c(F)ccc(Br)c3c(=O)[nH]2)cc1.COc1ccc(CN(C)c2nc3c(F)ccc(CCOc4ccc(Cl)cc4-c4cccc(C(=O)OC(C)(C)C)c4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C36H35ClFN3O5.C19H20BrClO3.C17H15BrFN3O2/c1-36(2,3)46-34(43)25-8-6-7-24(19-25)28-20-26(37)12-16-30(28)45-18-17-23-11-15-29(38)32-31(23)33(42)40-35(39-32)41(4)21-22-9-13-27(44-5)14-10-22;1-19(2,3)24-18(22)14-6-4-5-13(11-14)16-12-15(21)7-8-17(16)23-10-9-20;1-22(9-10-3-5-11(24-2)6-4-10)17-20-15-13(19)8-7-12(18)14(15)16(23)21-17/h6-16,19-20H,17-18,21H2,1-5H3,(H,39,40,42);4-8,11-12H,9-10H2,1-3H3;3-8H,9H2,1-2H3,(H,20,21,23)
InChIKeyWUOCOTCFPLNUOH-UHFFFAOYSA-N
XLogP16.81
TPSA187.50 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001448.09
LogP ≤ 516.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one;tert-butyl 3-[2-(2-bromoethoxy)-5-chlorophenyl]benzoate;tert-butyl 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one;tert-butyl 3-[2-(2-bromoethoxy)-5-chlorophenyl]benzoate;tert-butyl 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoate?
The IUPAC name of 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one;tert-butyl 3-[2-(2-bromoethoxy)-5-chlorophenyl]benzoate;tert-butyl 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoate (CID 165091606) is 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one;tert-butyl 3-[2-(2-bromoethoxy)-5-chlorophenyl]benzoate;tert-butyl 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoate.
What is the SMILES notation for 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one;tert-butyl 3-[2-(2-bromoethoxy)-5-chlorophenyl]benzoate;tert-butyl 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoate?
The canonical SMILES for 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one;tert-butyl 3-[2-(2-bromoethoxy)-5-chlorophenyl]benzoate;tert-butyl 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoate is CC(C)(C)OC(=O)c1cccc(-c2cc(Cl)ccc2OCCBr)c1.COc1ccc(CN(C)c2nc3c(F)ccc(Br)c3c(=O)[nH]2)cc1.COc1ccc(CN(C)c2nc3c(F)ccc(CCOc4ccc(Cl)cc4-c4cccc(C(=O)OC(C)(C)C)c4)c3c(=O)[nH]2)cc1.
What is the InChIKey of 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one;tert-butyl 3-[2-(2-bromoethoxy)-5-chlorophenyl]benzoate;tert-butyl 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoate?
The InChIKey is WUOCOTCFPLNUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClFN3O5.C19H20BrClO3.C17H15BrFN3O2/c1-36(2,3)46-34(43)25-8-6-7-24(19-25)28-20-26(37)12-16-30(28)45-18-17-23-11-15-29(38)32-31(23)33(42)40-35(39-32)41(4)21-22-9-13-27(44-5)14-10-22;1-19(2,3)24-18(22)14-6-4-5-13(11-14)16-12-15(21)7-8-17(16)23-10-9-20;1-22(9-10-3-5-11(24-2)6-4-10)17-20-15-13(19)8-7-12(18)14(15)16(23)21-17/h6-16,19-20H,17-18,21H2,1-5H3,(H,39,40,42);4-8,11-12H,9-10H2,1-3H3;3-8H,9H2,1-2H3,(H,20,21,23).
What are the key properties of 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one;tert-butyl 3-[2-(2-bromoethoxy)-5-chlorophenyl]benzoate;tert-butyl 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoate?
5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one;tert-butyl 3-[2-(2-bromoethoxy)-5-chlorophenyl]benzoate;tert-butyl 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoate has a molecular weight of 1448.09 g/mol, XLogP of 16.81, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one;tert-butyl 3-[2-(2-bromoethoxy)-5-chlorophenyl]benzoate;tert-butyl 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoate is sourced from PubChem (CID 165091606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).