3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-one;3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;prop-2-enoyl chloride;tribromoborane;2,2,2-trifluoroacetic acid

C106H91BBr3Cl6F13N16O18 — CID 158991526

About 3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-one;3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;prop-2-enoyl chloride;tribromoborane;2,2,2-trifluoroacetic acid

3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-one;3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;prop-2-enoyl chloride;tribromoborane;2,2,2-trifluoroacetic acid (PubChem CID 158991526) has the molecular formula C106H91BBr3Cl6F13N16O18 and a molecular weight of 2587.20 g/mol. Its IUPAC name is 3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-one;3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;prop-2-enoyl chloride;tribromoborane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-one;3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;prop-2-enoyl chloride;tribromoborane;2,2,2-trifluoroacetic acid
• PubChem CID: 158991526
• Molecular Formula: C106H91BBr3Cl6F13N16O18
• Molecular Weight: 2587.20 g/mol
• Exact Mass: 2580.23
• IUPAC Name: 3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-one;3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;prop-2-enoyl chloride;tribromoborane;2,2,2-trifluoroacetic acid
• SMILES: BrB(Br)Br.C=CC(=O)Cl.C=CC(=O)N1CC(n2cnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc3c2=O)C1.CC(C)(C)OC(=O)N1CC(N)C1.COc1cccc(F)c1-c1c(Cl)cc2c(=O)[nH]cnc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(=O)n(C3CN(C(=O)OC(C)(C)C)C3)cnc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(=O)n(C3CNC3)cnc2c1F.O=C(O)C(F)(F)F.O=c1c2cc(Cl)c(-c3c(O)cccc3F)c(F)c2ncn1C1CNC1
• InChI: InChI=1S/C23H22ClF2N3O4.C20H14ClF2N3O3.C18H14ClF2N3O2.C17H12ClF2N3O2.C15H9ClF2N2O2.C8H16N2O2.C3H3ClO.C2HF3O2.BBr3/c1-23(2,3)33-22(31)28-9-12(10-28)29-11-27-20-13(21(29)30)8-14(24)17(19(20)26)18-15(25)6-5-7-16(18)32-4;1-2-15(28)25-7-10(8-25)26-9-24-19-11(20(26)29)6-12(21)16(18(19)23)17-13(22)4-3-5-14(17)27;1-26-13-4-2-3-12(20)15(13)14-11(19)5-10-17(16(14)21)23-8-24(18(10)25)9-6-22-7-9;18-10-4-9-16(22-7-23(17(9)25)8-5-21-6-8)15(20)13(10)14-11(19)2-1-3-12(14)24;1-22-10-4-2-3-9(17)12(10)11-8(16)5-7-14(13(11)18)19-6-20-15(7)21;1-8(2,3)12-7(11)10-4-6(9)5-10;1-2-3(4)5;3-2(4,5)1(6)7;2-1(3)4/h5-8,11-12H,9-10H2,1-4H3;2-6,9-10,27H,1,7-8H2;2-5,8-9,22H,6-7H2,1H3;1-4,7-8,21,24H,5-6H2;2-6H,1H3,(H,19,20,21);6H,4-5,9H2,1-3H3;2H,1H2;(H,6,7)
• InChIKey: LPAKPFFTIKDCIS-UHFFFAOYSA-N
• XLogP: 21.88
• TPSA: 437.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2587.20
LogP ≤ 5	21.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-one;3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;prop-2-enoyl chloride;tribromoborane;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-one;3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;prop-2-enoyl chloride;tribromoborane;2,2,2-trifluoroacetic acid (CID 158991526) is 3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-one;3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;prop-2-enoyl chloride;tribromoborane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-one;3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;prop-2-enoyl chloride;tribromoborane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-one;3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;prop-2-enoyl chloride;tribromoborane;2,2,2-trifluoroacetic acid is BrB(Br)Br.C=CC(=O)Cl.C=CC(=O)N1CC(n2cnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc3c2=O)C1.CC(C)(C)OC(=O)N1CC(N)C1.COc1cccc(F)c1-c1c(Cl)cc2c(=O)[nH]cnc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(=O)n(C3CN(C(=O)OC(C)(C)C)C3)cnc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(=O)n(C3CNC3)cnc2c1F.O=C(O)C(F)(F)F.O=c1c2cc(Cl)c(-c3c(O)cccc3F)c(F)c2ncn1C1CNC1.

What is the InChIKey of 3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-one;3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;prop-2-enoyl chloride;tribromoborane;2,2,2-trifluoroacetic acid?

The InChIKey is LPAKPFFTIKDCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N3O4.C20H14ClF2N3O3.C18H14ClF2N3O2.C17H12ClF2N3O2.C15H9ClF2N2O2.C8H16N2O2.C3H3ClO.C2HF3O2.BBr3/c1-23(2,3)33-22(31)28-9-12(10-28)29-11-27-20-13(21(29)30)8-14(24)17(19(20)26)18-15(25)6-5-7-16(18)32-4;1-2-15(28)25-7-10(8-25)26-9-24-19-11(20(26)29)6-12(21)16(18(19)23)17-13(22)4-3-5-14(17)27;1-26-13-4-2-3-12(20)15(13)14-11(19)5-10-17(16(14)21)23-8-24(18(10)25)9-6-22-7-9;18-10-4-9-16(22-7-23(17(9)25)8-5-21-6-8)15(20)13(10)14-11(19)2-1-3-12(14)24;1-22-10-4-2-3-9(17)12(10)11-8(16)5-7-14(13(11)18)19-6-20-15(7)21;1-8(2,3)12-7(11)10-4-6(9)5-10;1-2-3(4)5;3-2(4,5)1(6)7;2-1(3)4/h5-8,11-12H,9-10H2,1-4H3;2-6,9-10,27H,1,7-8H2;2-5,8-9,22H,6-7H2,1H3;1-4,7-8,21,24H,5-6H2;2-6H,1H3,(H,19,20,21);6H,4-5,9H2,1-3H3;2H,1H2;(H,6,7);.

What are the key properties of 3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-one;3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;prop-2-enoyl chloride;tribromoborane;2,2,2-trifluoroacetic acid?

3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-one;3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;prop-2-enoyl chloride;tribromoborane;2,2,2-trifluoroacetic acid has a molecular weight of 2587.20 g/mol, XLogP of 21.88, 14 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-one;3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;prop-2-enoyl chloride;tribromoborane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158991526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).