1-[4-[2-acetyl-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-butoxy-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-propan-2-ylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-propoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C105H103Cl4F7N18O11 — CID 157298845

IUPAC1-[4-[2-acetyl-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-butoxy-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-propan-2-ylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-propoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(C(C)=O)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NC3CCN(C(C)C)CC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OCCC)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OCCCC)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C29H33ClF2N6O2.C28H26ClFN4O3.C25H25ClF2N4O3.C23H19ClF2N4O3/c1-4-23(40)37-12-14-38(15-13-37)28-19-16-20(30)24(25-21(31)6-5-7-22(25)39)26(32)27(19)34-29(35-28)33-18-8-10-36(11-9-18)17(2)3;1-3-13-37-28-31-26-21(27(32-28)34-11-9-33(10-12-34)23(36)4-2)16-22(29)24(25(26)30)20-15-18(35)14-17-7-5-6-8-19(17)20;1-3-5-13-35-25-29-23-15(24(30-25)32-11-9-31(10-12-32)19(34)4-2)14-16(26)20(22(23)28)21-17(27)7-6-8-18(21)33;1-3-17(33)29-7-9-30(10-8-29)23-13-11-14(24)18(19-15(25)5-4-6-16(19)32)20(26)21(13)27-22(28-23)12(2)31/h4-7,16-18,39H,1,8-15H2,2-3H3,(H,33,34,35);4-8,14-16,35H,2-3,9-13H2,1H3;4,6-8,14,33H,2-3,5,9-13H2,1H3;3-6,11,32H,1,7-10H2,2H3
InChIKeyBBQRYVZDMQOLNM-UHFFFAOYSA-N
MW2067.89 g/mol
LogP19.54
Rot. Bonds23

About 1-[4-[2-acetyl-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-butoxy-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-propan-2-ylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-propoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-acetyl-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-butoxy-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-propan-2-ylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-propoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 157298845) has the molecular formula C105H103Cl4F7N18O11 and a molecular weight of 2067.89 g/mol. Its IUPAC name is 1-[4-[2-acetyl-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-butoxy-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-propan-2-ylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-propoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-acetyl-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-butoxy-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-propan-2-ylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-propoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID157298845
Molecular FormulaC105H103Cl4F7N18O11
Molecular Weight2067.89 g/mol
Exact Mass2064.67
IUPAC Name1-[4-[2-acetyl-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-butoxy-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-propan-2-ylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-propoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(C(C)=O)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NC3CCN(C(C)C)CC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OCCC)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OCCCC)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C29H33ClF2N6O2.C28H26ClFN4O3.C25H25ClF2N4O3.C23H19ClF2N4O3/c1-4-23(40)37-12-14-38(15-13-37)28-19-16-20(30)24(25-21(31)6-5-7-22(25)39)26(32)27(19)34-29(35-28)33-18-8-10-36(11-9-18)17(2)3;1-3-13-37-28-31-26-21(27(32-28)34-11-9-33(10-12-34)23(36)4-2)16-22(29)24(25(26)30)20-15-18(35)14-17-7-5-6-8-19(17)20;1-3-5-13-35-25-29-23-15(24(30-25)32-11-9-31(10-12-32)19(34)4-2)14-16(26)20(22(23)28)21-17(27)7-6-8-18(21)33;1-3-17(33)29-7-9-30(10-8-29)23-13-11-14(24)18(19-15(25)5-4-6-16(19)32)20(26)21(13)27-22(28-23)12(2)31/h4-7,16-18,39H,1,8-15H2,2-3H3,(H,33,34,35);4-8,14-16,35H,2-3,9-13H2,1H3;4,6-8,14,33H,2-3,5,9-13H2,1H3;3-6,11,32H,1,7-10H2,2H3
InChIKeyBBQRYVZDMQOLNM-UHFFFAOYSA-N
XLogP19.54
TPSA329.04 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002067.89
LogP ≤ 519.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 1-[4-[2-acetyl-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-butoxy-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-propan-2-ylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-propoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-acetyl-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-butoxy-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-propan-2-ylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-propoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-acetyl-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-butoxy-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-propan-2-ylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-propoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 157298845) is 1-[4-[2-acetyl-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-butoxy-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-propan-2-ylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-propoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-acetyl-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-butoxy-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-propan-2-ylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-propoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-acetyl-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-butoxy-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-propan-2-ylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-propoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(C(C)=O)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NC3CCN(C(C)C)CC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OCCC)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OCCCC)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[2-acetyl-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-butoxy-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-propan-2-ylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-propoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is BBQRYVZDMQOLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF2N6O2.C28H26ClFN4O3.C25H25ClF2N4O3.C23H19ClF2N4O3/c1-4-23(40)37-12-14-38(15-13-37)28-19-16-20(30)24(25-21(31)6-5-7-22(25)39)26(32)27(19)34-29(35-28)33-18-8-10-36(11-9-18)17(2)3;1-3-13-37-28-31-26-21(27(32-28)34-11-9-33(10-12-34)23(36)4-2)16-22(29)24(25(26)30)20-15-18(35)14-17-7-5-6-8-19(17)20;1-3-5-13-35-25-29-23-15(24(30-25)32-11-9-31(10-12-32)19(34)4-2)14-16(26)20(22(23)28)21-17(27)7-6-8-18(21)33;1-3-17(33)29-7-9-30(10-8-29)23-13-11-14(24)18(19-15(25)5-4-6-16(19)32)20(26)21(13)27-22(28-23)12(2)31/h4-7,16-18,39H,1,8-15H2,2-3H3,(H,33,34,35);4-8,14-16,35H,2-3,9-13H2,1H3;4,6-8,14,33H,2-3,5,9-13H2,1H3;3-6,11,32H,1,7-10H2,2H3.
What are the key properties of 1-[4-[2-acetyl-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-butoxy-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-propan-2-ylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-propoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[2-acetyl-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-butoxy-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-propan-2-ylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-propoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 2067.89 g/mol, XLogP of 19.54, 23 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-acetyl-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-butoxy-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-propan-2-ylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-propoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157298845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).