2-bromo-1-fluoro-3-methoxybenzene;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;2-[6-chloro-4-(2,2-dimethylpiperazin-1-yl)-8-fluoroquinazolin-7-yl]-3-fluorophenol;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazin-1-yl]prop-2-en-1-one;4,6-dichloro-8-fluoroquinazoline;prop-2-enoyl chloride

C117H127BrCl7F9N20O12 — CID 158519190

About 2-bromo-1-fluoro-3-methoxybenzene;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;2-[6-chloro-4-(2,2-dimethylpiperazin-1-yl)-8-fluoroquinazolin-7-yl]-3-fluorophenol;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazin-1-yl]prop-2-en-1-one;4,6-dichloro-8-fluoroquinazoline;prop-2-enoyl chloride

2-bromo-1-fluoro-3-methoxybenzene;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;2-[6-chloro-4-(2,2-dimethylpiperazin-1-yl)-8-fluoroquinazolin-7-yl]-3-fluorophenol;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazin-1-yl]prop-2-en-1-one;4,6-dichloro-8-fluoroquinazoline;prop-2-enoyl chloride (PubChem CID 158519190) has the molecular formula C117H127BrCl7F9N20O12 and a molecular weight of 2504.49 g/mol. Its IUPAC name is 2-bromo-1-fluoro-3-methoxybenzene;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;2-[6-chloro-4-(2,2-dimethylpiperazin-1-yl)-8-fluoroquinazolin-7-yl]-3-fluorophenol;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazin-1-yl]prop-2-en-1-one;4,6-dichloro-8-fluoroquinazoline;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 2-bromo-1-fluoro-3-methoxybenzene;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;2-[6-chloro-4-(2,2-dimethylpiperazin-1-yl)-8-fluoroquinazolin-7-yl]-3-fluorophenol;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazin-1-yl]prop-2-en-1-one;4,6-dichloro-8-fluoroquinazoline;prop-2-enoyl chloride
• PubChem CID: 158519190
• Molecular Formula: C117H127BrCl7F9N20O12
• Molecular Weight: 2504.49 g/mol
• Exact Mass: 2498.68
• IUPAC Name: 2-bromo-1-fluoro-3-methoxybenzene;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;2-[6-chloro-4-(2,2-dimethylpiperazin-1-yl)-8-fluoroquinazolin-7-yl]-3-fluorophenol;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazin-1-yl]prop-2-en-1-one;4,6-dichloro-8-fluoroquinazoline;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C(C)(C)C1.CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)cc(Cl)cc23)C(C)(C)C1.CC1(C)CN(C(=O)OC(C)(C)C)CCN1.CC1(C)CNCCN1c1ncnc2c(F)c(-c3c(O)cccc3F)c(Cl)cc12.COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3(C)C)ncnc2c1F.COc1cccc(F)c1Br.Fc1cc(Cl)cc2c(Cl)ncnc12
• InChI: InChI=1S/C26H29ClF2N4O3.C23H21ClF2N4O2.C20H19ClF2N4O.C19H24ClFN4O2.C11H22N2O2.C8H3Cl2FN2.C7H6BrFO.C3H3ClO/c1-25(2,3)36-24(34)32-10-11-33(26(4,5)13-32)23-15-12-16(27)19(21(29)22(15)30-14-31-23)20-17(28)8-7-9-18(20)35-6;1-4-17(32)29-8-9-30(23(2,3)11-29)22-13-10-14(24)18(20(26)21(13)27-12-28-22)19-15(25)6-5-7-16(19)31;1-20(2)9-24-6-7-27(20)19-11-8-12(21)15(17(23)18(11)25-10-26-19)16-13(22)4-3-5-14(16)28;1-18(2,3)27-17(26)24-6-7-25(19(4,5)10-24)16-13-8-12(20)9-14(21)15(13)22-11-23-16;1-10(2,3)15-9(14)13-7-6-12-11(4,5)8-13;9-4-1-5-7(6(11)2-4)12-3-13-8(5)10;1-10-6-4-2-3-5(9)7(6)8;1-2-3(4)5/h7-9,12,14H,10-11,13H2,1-6H3;4-7,10,12,31H,1,8-9,11H2,2-3H3;3-5,8,10,24,28H,6-7,9H2,1-2H3;8-9,11H,6-7,10H2,1-5H3;12H,6-8H2,1-5H3;1-3H;2-4H,1H3;2H,1H2
• InChIKey: HLZVCCBYVBCZST-UHFFFAOYSA-N
• XLogP: 27.22
• TPSA: 350.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 11
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2504.49
LogP ≤ 5	27.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-fluoro-3-methoxybenzene;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;2-[6-chloro-4-(2,2-dimethylpiperazin-1-yl)-8-fluoroquinazolin-7-yl]-3-fluorophenol;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazin-1-yl]prop-2-en-1-one;4,6-dichloro-8-fluoroquinazoline;prop-2-enoyl chloride?

The IUPAC name of 2-bromo-1-fluoro-3-methoxybenzene;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;2-[6-chloro-4-(2,2-dimethylpiperazin-1-yl)-8-fluoroquinazolin-7-yl]-3-fluorophenol;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazin-1-yl]prop-2-en-1-one;4,6-dichloro-8-fluoroquinazoline;prop-2-enoyl chloride (CID 158519190) is 2-bromo-1-fluoro-3-methoxybenzene;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;2-[6-chloro-4-(2,2-dimethylpiperazin-1-yl)-8-fluoroquinazolin-7-yl]-3-fluorophenol;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazin-1-yl]prop-2-en-1-one;4,6-dichloro-8-fluoroquinazoline;prop-2-enoyl chloride.

What is the SMILES notation for 2-bromo-1-fluoro-3-methoxybenzene;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;2-[6-chloro-4-(2,2-dimethylpiperazin-1-yl)-8-fluoroquinazolin-7-yl]-3-fluorophenol;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazin-1-yl]prop-2-en-1-one;4,6-dichloro-8-fluoroquinazoline;prop-2-enoyl chloride?

The canonical SMILES for 2-bromo-1-fluoro-3-methoxybenzene;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;2-[6-chloro-4-(2,2-dimethylpiperazin-1-yl)-8-fluoroquinazolin-7-yl]-3-fluorophenol;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazin-1-yl]prop-2-en-1-one;4,6-dichloro-8-fluoroquinazoline;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C(C)(C)C1.CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)cc(Cl)cc23)C(C)(C)C1.CC1(C)CN(C(=O)OC(C)(C)C)CCN1.CC1(C)CNCCN1c1ncnc2c(F)c(-c3c(O)cccc3F)c(Cl)cc12.COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3(C)C)ncnc2c1F.COc1cccc(F)c1Br.Fc1cc(Cl)cc2c(Cl)ncnc12.

What is the InChIKey of 2-bromo-1-fluoro-3-methoxybenzene;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;2-[6-chloro-4-(2,2-dimethylpiperazin-1-yl)-8-fluoroquinazolin-7-yl]-3-fluorophenol;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazin-1-yl]prop-2-en-1-one;4,6-dichloro-8-fluoroquinazoline;prop-2-enoyl chloride?

The InChIKey is HLZVCCBYVBCZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF2N4O3.C23H21ClF2N4O2.C20H19ClF2N4O.C19H24ClFN4O2.C11H22N2O2.C8H3Cl2FN2.C7H6BrFO.C3H3ClO/c1-25(2,3)36-24(34)32-10-11-33(26(4,5)13-32)23-15-12-16(27)19(21(29)22(15)30-14-31-23)20-17(28)8-7-9-18(20)35-6;1-4-17(32)29-8-9-30(23(2,3)11-29)22-13-10-14(24)18(20(26)21(13)27-12-28-22)19-15(25)6-5-7-16(19)31;1-20(2)9-24-6-7-27(20)19-11-8-12(21)15(17(23)18(11)25-10-26-19)16-13(22)4-3-5-14(16)28;1-18(2,3)27-17(26)24-6-7-25(19(4,5)10-24)16-13-8-12(20)9-14(21)15(13)22-11-23-16;1-10(2,3)15-9(14)13-7-6-12-11(4,5)8-13;9-4-1-5-7(6(11)2-4)12-3-13-8(5)10;1-10-6-4-2-3-5(9)7(6)8;1-2-3(4)5/h7-9,12,14H,10-11,13H2,1-6H3;4-7,10,12,31H,1,8-9,11H2,2-3H3;3-5,8,10,24,28H,6-7,9H2,1-2H3;8-9,11H,6-7,10H2,1-5H3;12H,6-8H2,1-5H3;1-3H;2-4H,1H3;2H,1H2.

What are the key properties of 2-bromo-1-fluoro-3-methoxybenzene;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;2-[6-chloro-4-(2,2-dimethylpiperazin-1-yl)-8-fluoroquinazolin-7-yl]-3-fluorophenol;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazin-1-yl]prop-2-en-1-one;4,6-dichloro-8-fluoroquinazoline;prop-2-enoyl chloride?

2-bromo-1-fluoro-3-methoxybenzene;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;2-[6-chloro-4-(2,2-dimethylpiperazin-1-yl)-8-fluoroquinazolin-7-yl]-3-fluorophenol;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazin-1-yl]prop-2-en-1-one;4,6-dichloro-8-fluoroquinazoline;prop-2-enoyl chloride has a molecular weight of 2504.49 g/mol, XLogP of 27.22, 11 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-fluoro-3-methoxybenzene;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;2-[6-chloro-4-(2,2-dimethylpiperazin-1-yl)-8-fluoroquinazolin-7-yl]-3-fluorophenol;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,3-dimethylpiperazin-1-yl]prop-2-en-1-one;4,6-dichloro-8-fluoroquinazoline;prop-2-enoyl chloride is sourced from PubChem (CID 158519190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).