1-[4-[6-chloro-7-(3-ethenyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]-2-deuterioprop-2-en-1-one

C23H20ClFN4O2 — CID 175998330

IUPAC1-[4-[6-chloro-7-(3-ethenyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]-2-deuterioprop-2-en-1-one
SMILES[2H]C(=C)C(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc(C=C)c4)c(Cl)cc23)CC1
InChIInChI=1S/C23H20ClFN4O2/c1-3-14-9-15(11-16(30)10-14)20-18(24)12-17-22(21(20)25)26-13-27-23(17)29-7-5-28(6-8-29)19(31)4-2/h3-4,9-13,30H,1-2,5-8H2/i4D
InChIKeyKASUUQPNKORLSR-QYKNYGDISA-N
MW439.90 g/mol
LogP4.27
Rot. Bonds4

About 1-[4-[6-chloro-7-(3-ethenyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]-2-deuterioprop-2-en-1-one

1-[4-[6-chloro-7-(3-ethenyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]-2-deuterioprop-2-en-1-one (PubChem CID 175998330) has the molecular formula C23H20ClFN4O2 and a molecular weight of 439.90 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-(3-ethenyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]-2-deuterioprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-7-(3-ethenyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]-2-deuterioprop-2-en-1-one
PubChem CID175998330
Molecular FormulaC23H20ClFN4O2
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Name1-[4-[6-chloro-7-(3-ethenyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]-2-deuterioprop-2-en-1-one
SMILES[2H]C(=C)C(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc(C=C)c4)c(Cl)cc23)CC1
InChIInChI=1S/C23H20ClFN4O2/c1-3-14-9-15(11-16(30)10-14)20-18(24)12-17-22(21(20)25)26-13-27-23(17)29-7-5-28(6-8-29)19(31)4-2/h3-4,9-13,30H,1-2,5-8H2/i4D
InChIKeyKASUUQPNKORLSR-QYKNYGDISA-N
XLogP4.27
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.27
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-7-(3-ethenyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]-2-deuterioprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 138507112
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-[6,8-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
2-[4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 137218457
[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl dihydrogen phosphate
CID 122602064
1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-hydroxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010320
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-3-hydroxypropan-1-one
CID 130377699
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]butan-1-one
CID 135188362
4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylic acid
CID 137082231

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-7-(3-ethenyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]-2-deuterioprop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-7-(3-ethenyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]-2-deuterioprop-2-en-1-one (CID 175998330) is 1-[4-[6-chloro-7-(3-ethenyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]-2-deuterioprop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-7-(3-ethenyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]-2-deuterioprop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-7-(3-ethenyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]-2-deuterioprop-2-en-1-one is [2H]C(=C)C(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc(C=C)c4)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-7-(3-ethenyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]-2-deuterioprop-2-en-1-one?
The InChIKey is KASUUQPNKORLSR-QYKNYGDISA-N. The full InChI is InChI=1S/C23H20ClFN4O2/c1-3-14-9-15(11-16(30)10-14)20-18(24)12-17-22(21(20)25)26-13-27-23(17)29-7-5-28(6-8-29)19(31)4-2/h3-4,9-13,30H,1-2,5-8H2/i4D.
What are the key properties of 1-[4-[6-chloro-7-(3-ethenyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]-2-deuterioprop-2-en-1-one?
1-[4-[6-chloro-7-(3-ethenyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]-2-deuterioprop-2-en-1-one has a molecular weight of 439.90 g/mol, XLogP of 4.27, 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-7-(3-ethenyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]-2-deuterioprop-2-en-1-one is sourced from PubChem (CID 175998330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).