1-[4-[6-chloro-7-(2,2-difluoro-1,3-benzodioxol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2,4-difluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C114H98Cl4F6N20O11 — CID 158665028

About 1-[4-[6-chloro-7-(2,2-difluoro-1,3-benzodioxol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2,4-difluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-7-(2,2-difluoro-1,3-benzodioxol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2,4-difluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 158665028) has the molecular formula C114H98Cl4F6N20O11 and a molecular weight of 2179.97 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-(2,2-difluoro-1,3-benzodioxol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2,4-difluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-7-(2,2-difluoro-1,3-benzodioxol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2,4-difluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 158665028
• Molecular Formula: C114H98Cl4F6N20O11
• Molecular Weight: 2179.97 g/mol
• Exact Mass: 2176.64
• IUPAC Name: 1-[4-[6-chloro-7-(2,2-difluoro-1,3-benzodioxol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2,4-difluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ncnc3cc(-c4c(O)ccc(F)c4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4c(OC)ccc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4ccc(F)cc4F)c(C)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4cccc5c4OC(F)(F)O5)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4cccc5c4OCCO5)c(Cl)cc23)CC1
• InChI: InChI=1S/C26H23ClN4O2.C23H21ClN4O3.C22H17ClF2N4O3.C22H20F2N4O.C21H17ClF2N4O2/c1-3-24(32)30-10-12-31(13-11-30)26-20-14-21(27)19(15-22(20)28-16-29-26)25-18-7-5-4-6-17(18)8-9-23(25)33-2;1-2-21(29)27-6-8-28(9-7-27)23-17-12-18(24)16(13-19(17)25-14-26-23)15-4-3-5-20-22(15)31-11-10-30-20;1-2-19(30)28-6-8-29(9-7-28)21-15-10-16(23)14(11-17(15)26-12-27-21)13-4-3-5-18-20(13)32-22(24,25)31-18;1-3-21(29)27-6-8-28(9-7-27)22-18-10-14(2)17(12-20(18)25-13-26-22)16-5-4-15(23)11-19(16)24;1-2-18(30)27-5-7-28(8-6-27)21-13-9-14(22)12(10-16(13)25-11-26-21)19-17(29)4-3-15(23)20(19)24/h3-9,14-16H,1,10-13H2,2H3;2-5,12-14H,1,6-11H2;2-5,10-12H,1,6-9H2;3-5,10-13H,1,6-9H2,2H3;2-4,9-11,29H,1,5-8H2
• InChIKey: IDFYNEXUXZGDLQ-UHFFFAOYSA-N
• XLogP: 20.10
• TPSA: 313.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2179.97
LogP ≤ 5	20.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-7-(2,2-difluoro-1,3-benzodioxol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2,4-difluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-7-(2,2-difluoro-1,3-benzodioxol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2,4-difluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 158665028) is 1-[4-[6-chloro-7-(2,2-difluoro-1,3-benzodioxol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2,4-difluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-7-(2,2-difluoro-1,3-benzodioxol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2,4-difluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-7-(2,2-difluoro-1,3-benzodioxol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2,4-difluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4c(O)ccc(F)c4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4c(OC)ccc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4ccc(F)cc4F)c(C)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4cccc5c4OC(F)(F)O5)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4cccc5c4OCCO5)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-7-(2,2-difluoro-1,3-benzodioxol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2,4-difluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is IDFYNEXUXZGDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O2.C23H21ClN4O3.C22H17ClF2N4O3.C22H20F2N4O.C21H17ClF2N4O2/c1-3-24(32)30-10-12-31(13-11-30)26-20-14-21(27)19(15-22(20)28-16-29-26)25-18-7-5-4-6-17(18)8-9-23(25)33-2;1-2-21(29)27-6-8-28(9-7-27)23-17-12-18(24)16(13-19(17)25-14-26-23)15-4-3-5-20-22(15)31-11-10-30-20;1-2-19(30)28-6-8-29(9-7-28)21-15-10-16(23)14(11-17(15)26-12-27-21)13-4-3-5-18-20(13)32-22(24,25)31-18;1-3-21(29)27-6-8-28(9-7-27)22-18-10-14(2)17(12-20(18)25-13-26-22)16-5-4-15(23)11-19(16)24;1-2-18(30)27-5-7-28(8-6-27)21-13-9-14(22)12(10-16(13)25-11-26-21)19-17(29)4-3-15(23)20(19)24/h3-9,14-16H,1,10-13H2,2H3;2-5,12-14H,1,6-11H2;2-5,10-12H,1,6-9H2;3-5,10-13H,1,6-9H2,2H3;2-4,9-11,29H,1,5-8H2.

What are the key properties of 1-[4-[6-chloro-7-(2,2-difluoro-1,3-benzodioxol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2,4-difluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-7-(2,2-difluoro-1,3-benzodioxol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2,4-difluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 2179.97 g/mol, XLogP of 20.10, 16 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-7-(2,2-difluoro-1,3-benzodioxol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2,4-difluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158665028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).