1-[2-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-1,4-diazepan-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C93H81Cl4F7N18O7 — CID 158222827

IUPAC1-[2-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-1,4-diazepan-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC2(C1)CN(c1ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc13)C2.C=CC(=O)N1CCCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCc4cncn4C)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4c(C)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C26H23ClF2N6O2.C23H19ClF2N4O2.C22H19ClF2N4O2.C22H20ClFN4O/c1-3-21(36)34-7-9-35(10-8-34)26-17-11-18(27)22(24(29)25(17)31-14-32-26)23-19(28)5-4-6-20(23)37-13-16-12-30-15-33(16)2;1-2-17(32)29-7-6-23(9-29)10-30(11-23)22-13-8-14(24)18(20(26)21(13)27-12-28-22)19-15(25)4-3-5-16(19)31;1-2-17(31)28-7-4-8-29(10-9-28)22-13-11-14(23)18(20(25)21(13)26-12-27-22)19-15(24)5-3-6-16(19)30;1-3-20(29)27-7-9-28(10-8-27)22-16-11-17(23)15(12-19(16)25-13-26-22)21-14(2)5-4-6-18(21)24/h3-6,11-12,14-15H,1,7-10,13H2,2H3;2-5,8,12,31H,1,6-7,9-11H2;2-3,5-6,11-12,30H,1,4,7-10H2;3-6,11-13H,1,7-10H2,2H3
InChIKeyGDLIQKKINSXUMF-UHFFFAOYSA-N
MW1837.59 g/mol
LogP16.93
Rot. Bonds15

About 1-[2-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-1,4-diazepan-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[2-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-1,4-diazepan-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 158222827) has the molecular formula C93H81Cl4F7N18O7 and a molecular weight of 1837.59 g/mol. Its IUPAC name is 1-[2-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-1,4-diazepan-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-1,4-diazepan-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID158222827
Molecular FormulaC93H81Cl4F7N18O7
Molecular Weight1837.59 g/mol
Exact Mass1834.52
IUPAC Name1-[2-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-1,4-diazepan-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC2(C1)CN(c1ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc13)C2.C=CC(=O)N1CCCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCc4cncn4C)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4c(C)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C26H23ClF2N6O2.C23H19ClF2N4O2.C22H19ClF2N4O2.C22H20ClFN4O/c1-3-21(36)34-7-9-35(10-8-34)26-17-11-18(27)22(24(29)25(17)31-14-32-26)23-19(28)5-4-6-20(23)37-13-16-12-30-15-33(16)2;1-2-17(32)29-7-6-23(9-29)10-30(11-23)22-13-8-14(24)18(20(26)21(13)27-12-28-22)19-15(25)4-3-5-16(19)31;1-2-17(31)28-7-4-8-29(10-9-28)22-13-11-14(23)18(20(25)21(13)26-12-27-22)19-15(24)5-3-6-16(19)30;1-3-20(29)27-7-9-28(10-8-27)22-16-11-17(23)15(12-19(16)25-13-26-22)21-14(2)5-4-6-18(21)24/h3-6,11-12,14-15H,1,7-10,13H2,2H3;2-5,8,12,31H,1,6-7,9-11H2;2-3,5-6,11-12,30H,1,4,7-10H2;3-6,11-13H,1,7-10H2,2H3
InChIKeyGDLIQKKINSXUMF-UHFFFAOYSA-N
XLogP16.93
TPSA264.83 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001837.59
LogP ≤ 516.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 1-[2-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-1,4-diazepan-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methylphenyl)quinazolin-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-[2-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-1,4-diazepan-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-1,4-diazepan-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 158222827) is 1-[2-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-1,4-diazepan-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-1,4-diazepan-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-1,4-diazepan-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC2(C1)CN(c1ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc13)C2.C=CC(=O)N1CCCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCc4cncn4C)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4c(C)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[2-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-1,4-diazepan-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is GDLIQKKINSXUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N6O2.C23H19ClF2N4O2.C22H19ClF2N4O2.C22H20ClFN4O/c1-3-21(36)34-7-9-35(10-8-34)26-17-11-18(27)22(24(29)25(17)31-14-32-26)23-19(28)5-4-6-20(23)37-13-16-12-30-15-33(16)2;1-2-17(32)29-7-6-23(9-29)10-30(11-23)22-13-8-14(24)18(20(26)21(13)27-12-28-22)19-15(25)4-3-5-16(19)31;1-2-17(31)28-7-4-8-29(10-9-28)22-13-11-14(23)18(20(25)21(13)26-12-27-22)19-15(24)5-3-6-16(19)30;1-3-20(29)27-7-9-28(10-8-27)22-16-11-17(23)15(12-19(16)25-13-26-22)21-14(2)5-4-6-18(21)24/h3-6,11-12,14-15H,1,7-10,13H2,2H3;2-5,8,12,31H,1,6-7,9-11H2;2-3,5-6,11-12,30H,1,4,7-10H2;3-6,11-13H,1,7-10H2,2H3.
What are the key properties of 1-[2-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-1,4-diazepan-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[2-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-1,4-diazepan-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1837.59 g/mol, XLogP of 16.93, 15 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-1,4-diazepan-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158222827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).