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

C25H20ClFN4O2 — CID 118019082

IUPAC1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C25H20ClFN4O2/c1-2-21(33)30-7-9-31(10-8-30)25-19-13-20(26)22(23(27)24(19)28-14-29-25)18-12-16(32)11-15-5-3-4-6-17(15)18/h2-6,11-14,32H,1,7-10H2
InChIKeyJIPIHCUZVBBERR-UHFFFAOYSA-N
MW462.91 g/mol
LogP4.78
Rot. Bonds3

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

1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118019082) has the molecular formula C25H20ClFN4O2 and a molecular weight of 462.91 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID118019082
Molecular FormulaC25H20ClFN4O2
Molecular Weight462.91 g/mol
Exact Mass462.13
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C25H20ClFN4O2/c1-2-21(33)30-7-9-31(10-8-30)25-19-13-20(26)22(23(27)24(19)28-14-29-25)18-12-16(32)11-15-5-3-4-6-17(15)18/h2-6,11-14,32H,1,7-10H2
InChIKeyJIPIHCUZVBBERR-UHFFFAOYSA-N
XLogP4.78
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 54.78
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
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
4-[6-chloro-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-7-yl]naphthalen-2-ol
CID 163495302
4-[6-chloro-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoro-2-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]naphthalen-2-ol
CID 163680315
4-[6-chloro-2-[2-(dimethylamino)ethoxy]-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 163965980
US20230348495, Example 14
CID 156405032
Hafnium nitride (HfN)
CID 168009944
1-{4-[6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
CID 137181409
4-[6-Chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol
CID 131965235
1-[4-[7-(7-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 132162819
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118019082) is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-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-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is JIPIHCUZVBBERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN4O2/c1-2-21(33)30-7-9-31(10-8-30)25-19-13-20(26)22(23(27)24(19)28-14-29-25)18-12-16(32)11-15-5-3-4-6-17(15)18/h2-6,11-14,32H,1,7-10H2.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 462.91 g/mol, XLogP of 4.78, 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-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118019082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).