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

C23H19ClFN5O — CID 118019196

IUPAC1-[4-[6-chloro-8-fluoro-7-(1H-indol-3-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c[nH]c5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C23H19ClFN5O/c1-2-19(31)29-7-9-30(10-8-29)23-15-11-17(24)20(21(25)22(15)27-13-28-23)16-12-26-18-6-4-3-5-14(16)18/h2-6,11-13,26H,1,7-10H2
InChIKeyATOYQYKFXJFKFX-UHFFFAOYSA-N
MW435.89 g/mol
LogP4.41
Rot. Bonds3

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

1-[4-[6-chloro-8-fluoro-7-(1H-indol-3-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118019196) has the molecular formula C23H19ClFN5O and a molecular weight of 435.89 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(1H-indol-3-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(1H-indol-3-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID118019196
Molecular FormulaC23H19ClFN5O
Molecular Weight435.89 g/mol
Exact Mass435.13
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(1H-indol-3-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c[nH]c5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C23H19ClFN5O/c1-2-19(31)29-7-9-30(10-8-29)23-15-11-17(24)20(21(25)22(15)27-13-28-23)16-12-26-18-6-4-3-5-14(16)18/h2-6,11-13,26H,1,7-10H2
InChIKeyATOYQYKFXJFKFX-UHFFFAOYSA-N
XLogP4.41
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534
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-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010646
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-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-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 138507112
[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-(3-ethenyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]-2-deuterioprop-2-en-1-one
CID 175998330
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(1H-indol-3-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(1H-indol-3-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118019196) is 1-[4-[6-chloro-8-fluoro-7-(1H-indol-3-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-(1H-indol-3-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(1H-indol-3-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c[nH]c5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(1H-indol-3-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ATOYQYKFXJFKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O/c1-2-19(31)29-7-9-30(10-8-29)23-15-11-17(24)20(21(25)22(15)27-13-28-23)16-12-26-18-6-4-3-5-14(16)18/h2-6,11-13,26H,1,7-10H2.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(1H-indol-3-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(1H-indol-3-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 435.89 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(1H-indol-3-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118019196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).