1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C21H19ClF2N4O2 — CID 138507112

IUPAC1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(C4=C(F)C=CCC4O)c(Cl)cc23)CC1
InChIInChI=1S/C21H19ClF2N4O2/c1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29/h2-4,10-11,15,29H,1,5-9H2
InChIKeyGUCXIBOHIXVICO-UHFFFAOYSA-N
MW432.86 g/mol
LogP3.26
Rot. Bonds3

About 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 138507112) has the molecular formula C21H19ClF2N4O2 and a molecular weight of 432.86 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID138507112
Molecular FormulaC21H19ClF2N4O2
Molecular Weight432.86 g/mol
Exact Mass432.12
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(C4=C(F)C=CCC4O)c(Cl)cc23)CC1
InChIInChI=1S/C21H19ClF2N4O2/c1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29/h2-4,10-11,15,29H,1,5-9H2
InChIKeyGUCXIBOHIXVICO-UHFFFAOYSA-N
XLogP3.26
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide
CID 153439645
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-[4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118018865
1-[4-[6-chloro-8-fluoro-7-(1H-indol-3-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019196
1-[4-[6-chloro-7-(3-ethenyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]-2-deuterioprop-2-en-1-one
CID 175998330
1-[4-[6,8-dichloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010193
1-[4-[6-chloro-8-fluoro-7-(3-methyl-2H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019071
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010646
1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-hydroxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010320
[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl dihydrogen phosphate
CID 122602064
2-[4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 137218457
1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950974

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 138507112) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(F)c(C4=C(F)C=CCC4O)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is GUCXIBOHIXVICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N4O2/c1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29/h2-4,10-11,15,29H,1,5-9H2.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 432.86 g/mol, XLogP of 3.26, 3 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-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 138507112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).