1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-propan-2-ylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C24H24ClFN4O2 — CID 156653027

IUPAC1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-propan-2-ylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4C(C)C)c(Cl)cc23)CC1
InChIInChI=1S/C24H24ClFN4O2/c1-4-19(32)29-8-10-30(11-9-29)24-16-12-17(25)21(22(26)23(16)27-13-28-24)20-15(14(2)3)6-5-7-18(20)31/h4-7,12-14,31H,1,8-11H2,2-3H3
InChIKeyXKCNFJAFEFHBFX-UHFFFAOYSA-N
MW454.93 g/mol
LogP4.75
Rot. Bonds4

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

1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-propan-2-ylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 156653027) has the molecular formula C24H24ClFN4O2 and a molecular weight of 454.93 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-propan-2-ylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-propan-2-ylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID156653027
Molecular FormulaC24H24ClFN4O2
Molecular Weight454.93 g/mol
Exact Mass454.16
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-propan-2-ylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4C(C)C)c(Cl)cc23)CC1
InChIInChI=1S/C24H24ClFN4O2/c1-4-19(32)29-8-10-30(11-9-29)24-16-12-17(25)21(22(26)23(16)27-13-28-24)20-15(14(2)3)6-5-7-18(20)31/h4-7,12-14,31H,1,8-11H2,2-3H3
InChIKeyXKCNFJAFEFHBFX-UHFFFAOYSA-N
XLogP4.75
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 54.75
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

Ars-1620
CID 137003167
(3R,10R,14aS)-AZD4625
CID 146250992
3-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide
CID 146179315
1-[(4S,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]prop-2-en-1-one
CID 146250884
1-[(7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]prop-2-en-1-one
CID 168297887
1-{4-[6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
CID 137181409
1-[4-[6-Chloro-7-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950948
1-[4-[6-Chloro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950972
KRAS inhibitor-8
CID 137082313
1-[2-[6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one
CID 137082385
7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1H-pyrimido[4,5-b]quinolin-2-one
CID 137147979
1-[(2R,5S)-4-[6-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 137242649

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-propan-2-ylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-propan-2-ylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 156653027) is 1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-propan-2-ylphenyl)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-hydroxy-6-propan-2-ylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-propan-2-ylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4C(C)C)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-propan-2-ylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is XKCNFJAFEFHBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O2/c1-4-19(32)29-8-10-30(11-9-29)24-16-12-17(25)21(22(26)23(16)27-13-28-24)20-15(14(2)3)6-5-7-18(20)31/h4-7,12-14,31H,1,8-11H2,2-3H3.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-propan-2-ylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-propan-2-ylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 454.93 g/mol, XLogP of 4.75, 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-hydroxy-6-propan-2-ylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156653027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).