1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one

C22H17ClF4N4O2 — CID 137082371

IUPAC1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1C(F)F
InChIInChI=1S/C22H17ClF4N4O2/c1-2-16(33)31-7-6-30(9-14(31)21(26)27)22-11-8-12(23)17(19(25)20(11)28-10-29-22)18-13(24)4-3-5-15(18)32/h2-5,8,10,14,21,32H,1,6-7,9H2
InChIKeyZHHIELVXJXAOMR-UHFFFAOYSA-N
MW480.85 g/mol
LogP4.40
Rot. Bonds4

About 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 137082371) has the molecular formula C22H17ClF4N4O2 and a molecular weight of 480.85 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID137082371
Molecular FormulaC22H17ClF4N4O2
Molecular Weight480.85 g/mol
Exact Mass480.10
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1C(F)F
InChIInChI=1S/C22H17ClF4N4O2/c1-2-16(33)31-7-6-30(9-14(31)21(26)27)22-11-8-12(23)17(19(25)20(11)28-10-29-22)18-13(24)4-3-5-15(18)32/h2-5,8,10,14,21,32H,1,6-7,9H2
InChIKeyZHHIELVXJXAOMR-UHFFFAOYSA-N
XLogP4.40
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.85
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 137082372
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534
1-[6-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 137227614
2-[4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 137218457
1-[(2S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methyl-6-methylidenepiperazin-1-yl]prop-2-en-1-one
CID 145329368
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
2-[6-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 157251670
1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950974
1-[4-[5-chloro-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 137297894
1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 122602009
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082454
1-[4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 142484112

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one (CID 137082371) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1C(F)F.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZHHIELVXJXAOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N4O2/c1-2-16(33)31-7-6-30(9-14(31)21(26)27)22-11-8-12(23)17(19(25)20(11)28-10-29-22)18-13(24)4-3-5-15(18)32/h2-5,8,10,14,21,32H,1,6-7,9H2.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 480.85 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137082371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).