1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C91H82Cl4F8N16O8 — CID 158427980

About 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 158427980) has the molecular formula C91H82Cl4F8N16O8 and a molecular weight of 1821.56 g/mol. Its IUPAC name is 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 158427980
• Molecular Formula: C91H82Cl4F8N16O8
• Molecular Weight: 1821.56 g/mol
• Exact Mass: 1818.51
• IUPAC Name: 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1(C)C.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1C.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1CC.C=CC(=O)N1[C@H](C)CN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@@H]1C
• InChI: InChI=1S/3C23H21ClF2N4O2.C22H19ClF2N4O2/c1-4-18(32)30-12(2)9-29(10-13(30)3)23-14-8-15(24)19(21(26)22(14)27-11-28-23)20-16(25)6-5-7-17(20)31;1-4-17(32)30-9-8-29(11-23(30,2)3)22-13-10-14(24)18(20(26)21(13)27-12-28-22)19-15(25)6-5-7-16(19)31;1-3-13-11-29(8-9-30(13)18(32)4-2)23-14-10-15(24)19(21(26)22(14)27-12-28-23)20-16(25)6-5-7-17(20)31;1-3-17(31)29-8-7-28(10-12(29)2)22-13-9-14(23)18(20(25)21(13)26-11-27-22)19-15(24)5-4-6-16(19)30/h4-8,11-13,31H,1,9-10H2,2-3H3;4-7,10,12,31H,1,8-9,11H2,2-3H3;4-7,10,12-13,31H,2-3,8-9,11H2,1H3;3-6,9,11-12,30H,1,7-8,10H2,2H3/t12-,13+
• InChIKey: HBHGWGOYDPTVGU-FBXAGFFGSA-N
• XLogP: 17.80
• TPSA: 278.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1821.56
LogP ≤ 5	17.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 158427980) is 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1(C)C.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1C.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1CC.C=CC(=O)N1[C@H](C)CN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@@H]1C.

What is the InChIKey of 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is HBHGWGOYDPTVGU-FBXAGFFGSA-N. The full InChI is InChI=1S/3C23H21ClF2N4O2.C22H19ClF2N4O2/c1-4-18(32)30-12(2)9-29(10-13(30)3)23-14-8-15(24)19(21(26)22(14)27-11-28-23)20-16(25)6-5-7-17(20)31;1-4-17(32)30-9-8-29(11-23(30,2)3)22-13-10-14(24)18(20(26)21(13)27-12-28-22)19-15(25)6-5-7-16(19)31;1-3-13-11-29(8-9-30(13)18(32)4-2)23-14-10-15(24)19(21(26)22(14)27-12-28-23)20-16(25)6-5-7-17(20)31;1-3-17(31)29-8-7-28(10-12(29)2)22-13-9-14(23)18(20(25)21(13)26-11-27-22)19-15(24)5-4-6-16(19)30/h4-8,11-13,31H,1,9-10H2,2-3H3;4-7,10,12,31H,1,8-9,11H2,2-3H3;4-7,10,12-13,31H,2-3,8-9,11H2,1H3;3-6,9,11-12,30H,1,7-8,10H2,2H3/t12-,13+;;;.

What are the key properties of 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 1821.56 g/mol, XLogP of 17.80, 13 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158427980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).