7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl 3-[2-[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxyethyl]piperazine-1-carboxylate;tert-butyl 13-bromo-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;(5-methyl-1H-indazol-4-yl)boronic acid

C128H157BBr3FN24O20 — CID 167695677

About 7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl 3-[2-[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxyethyl]piperazine-1-carboxylate;tert-butyl 13-bromo-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;(5-methyl-1H-indazol-4-yl)boronic acid

7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl 3-[2-[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxyethyl]piperazine-1-carboxylate;tert-butyl 13-bromo-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;(5-methyl-1H-indazol-4-yl)boronic acid (PubChem CID 167695677) has the molecular formula C128H157BBr3FN24O20 and a molecular weight of 2621.33 g/mol. Its IUPAC name is 7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl 3-[2-[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxyethyl]piperazine-1-carboxylate;tert-butyl 13-bromo-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;(5-methyl-1H-indazol-4-yl)boronic acid.

Molecular Properties

• Compound Name: 7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl 3-[2-[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxyethyl]piperazine-1-carboxylate;tert-butyl 13-bromo-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;(5-methyl-1H-indazol-4-yl)boronic acid
• PubChem CID: 167695677
• Molecular Formula: C128H157BBr3FN24O20
• Molecular Weight: 2621.33 g/mol
• Exact Mass: 2616.96
• IUPAC Name: 7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl 3-[2-[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxyethyl]piperazine-1-carboxylate;tert-butyl 13-bromo-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;(5-methyl-1H-indazol-4-yl)boronic acid
• SMILES: CC(C)(C)OC(=O)N1CCNC(CCO)C1.Cc1ccc2[nH]ncc2c1B(O)O.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2c(F)cc(Br)cc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2c(OCCC3CN(C(=O)OC(C)(C)C)CCN3)cc(Br)cc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(cc(-c4c(C)ccc5[nH]ncc45)cc31)OCCC1CN(C(=O)OC(C)(C)C)CCN21.Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(cc(Br)cc31)OCCC1CN(C(=O)OC(C)(C)C)CCN21
• InChI: InChI=1S/C36H41N7O4.C28H36BrN5O5.C28H34BrN5O4.C17H15BrFN3O2.C11H22N2O3.C8H9BN2O2/c1-20(2)31-32(22(4)10-12-37-31)43-27-16-23(29-21(3)8-9-26-25(29)18-38-40-26)17-28-30(27)33(39-34(43)44)42-14-13-41(19-24(42)11-15-46-28)35(45)47-36(5,6)7;1-16(2)23-24(17(3)7-9-31-23)34-20-13-18(29)14-21(22(20)25(35)32-26(34)36)38-12-8-19-15-33(11-10-30-19)27(37)39-28(4,5)6;1-16(2)23-24(17(3)7-9-30-23)34-20-13-18(29)14-21-22(20)25(31-26(34)35)33-11-10-32(15-19(33)8-12-37-21)27(36)38-28(4,5)6;1-8(2)14-15(9(3)4-5-20-14)22-12-7-10(18)6-11(19)13(12)16(23)21-17(22)24;1-11(2,3)16-10(15)13-6-5-12-9(8-13)4-7-14;1-5-2-3-7-6(4-10-11-7)8(5)9(12)13/h8-10,12,16-18,20,24H,11,13-15,19H2,1-7H3,(H,38,40);7,9,13-14,16,19,30H,8,10-12,15H2,1-6H3,(H,32,35,36);7,9,13-14,16,19H,8,10-12,15H2,1-6H3;4-8H,1-3H3,(H,21,23,24);9,12,14H,4-8H2,1-3H3;2-4,12-13H,1H3,(H,10,11)
• InChIKey: XPULPYFDTGDFJY-UHFFFAOYSA-N
• XLogP: 19.24
• TPSA: 525.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 16
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2621.33
LogP ≤ 5	19.24
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl 3-[2-[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxyethyl]piperazine-1-carboxylate;tert-butyl 13-bromo-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;(5-methyl-1H-indazol-4-yl)boronic acid?

The IUPAC name of 7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl 3-[2-[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxyethyl]piperazine-1-carboxylate;tert-butyl 13-bromo-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;(5-methyl-1H-indazol-4-yl)boronic acid (CID 167695677) is 7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl 3-[2-[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxyethyl]piperazine-1-carboxylate;tert-butyl 13-bromo-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;(5-methyl-1H-indazol-4-yl)boronic acid.

What is the SMILES notation for 7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl 3-[2-[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxyethyl]piperazine-1-carboxylate;tert-butyl 13-bromo-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;(5-methyl-1H-indazol-4-yl)boronic acid?

The canonical SMILES for 7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl 3-[2-[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxyethyl]piperazine-1-carboxylate;tert-butyl 13-bromo-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;(5-methyl-1H-indazol-4-yl)boronic acid is CC(C)(C)OC(=O)N1CCNC(CCO)C1.Cc1ccc2[nH]ncc2c1B(O)O.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2c(F)cc(Br)cc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2c(OCCC3CN(C(=O)OC(C)(C)C)CCN3)cc(Br)cc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(cc(-c4c(C)ccc5[nH]ncc45)cc31)OCCC1CN(C(=O)OC(C)(C)C)CCN21.Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(cc(Br)cc31)OCCC1CN(C(=O)OC(C)(C)C)CCN21.

What is the InChIKey of 7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl 3-[2-[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxyethyl]piperazine-1-carboxylate;tert-butyl 13-bromo-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;(5-methyl-1H-indazol-4-yl)boronic acid?

The InChIKey is XPULPYFDTGDFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N7O4.C28H36BrN5O5.C28H34BrN5O4.C17H15BrFN3O2.C11H22N2O3.C8H9BN2O2/c1-20(2)31-32(22(4)10-12-37-31)43-27-16-23(29-21(3)8-9-26-25(29)18-38-40-26)17-28-30(27)33(39-34(43)44)42-14-13-41(19-24(42)11-15-46-28)35(45)47-36(5,6)7;1-16(2)23-24(17(3)7-9-31-23)34-20-13-18(29)14-21(22(20)25(35)32-26(34)36)38-12-8-19-15-33(11-10-30-19)27(37)39-28(4,5)6;1-16(2)23-24(17(3)7-9-30-23)34-20-13-18(29)14-21-22(20)25(31-26(34)35)33-11-10-32(15-19(33)8-12-37-21)27(36)38-28(4,5)6;1-8(2)14-15(9(3)4-5-20-14)22-12-7-10(18)6-11(19)13(12)16(23)21-17(22)24;1-11(2,3)16-10(15)13-6-5-12-9(8-13)4-7-14;1-5-2-3-7-6(4-10-11-7)8(5)9(12)13/h8-10,12,16-18,20,24H,11,13-15,19H2,1-7H3,(H,38,40);7,9,13-14,16,19,30H,8,10-12,15H2,1-6H3,(H,32,35,36);7,9,13-14,16,19H,8,10-12,15H2,1-6H3;4-8H,1-3H3,(H,21,23,24);9,12,14H,4-8H2,1-3H3;2-4,12-13H,1H3,(H,10,11).

What are the key properties of 7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl 3-[2-[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxyethyl]piperazine-1-carboxylate;tert-butyl 13-bromo-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;(5-methyl-1H-indazol-4-yl)boronic acid?

7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl 3-[2-[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxyethyl]piperazine-1-carboxylate;tert-butyl 13-bromo-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;(5-methyl-1H-indazol-4-yl)boronic acid has a molecular weight of 2621.33 g/mol, XLogP of 19.24, 16 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl 3-[2-[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxyethyl]piperazine-1-carboxylate;tert-butyl 13-bromo-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;(5-methyl-1H-indazol-4-yl)boronic acid is sourced from PubChem (CID 167695677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).