1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C21H18ClFN4O — CID 118018818

IUPAC1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(F)c(-c4ccccc4Cl)cc23)CC1
InChIInChI=1S/C21H18ClFN4O/c1-2-20(28)26-7-9-27(10-8-26)21-16-11-15(14-5-3-4-6-17(14)22)18(23)12-19(16)24-13-25-21/h2-6,11-13H,1,7-10H2
InChIKeyYDUYZFMHUOIQCH-UHFFFAOYSA-N
MW396.85 g/mol
LogP3.92
Rot. Bonds3

About 1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118018818) has the molecular formula C21H18ClFN4O and a molecular weight of 396.85 g/mol. Its IUPAC name is 1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID118018818
Molecular FormulaC21H18ClFN4O
Molecular Weight396.85 g/mol
Exact Mass396.12
IUPAC Name1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(F)c(-c4ccccc4Cl)cc23)CC1
InChIInChI=1S/C21H18ClFN4O/c1-2-20(28)26-7-9-27(10-8-26)21-16-11-15(14-5-3-4-6-17(14)22)18(23)12-19(16)24-13-25-21/h2-6,11-13H,1,7-10H2
InChIKeyYDUYZFMHUOIQCH-UHFFFAOYSA-N
XLogP3.92
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118018818) is 1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(F)c(-c4ccccc4Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is YDUYZFMHUOIQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O/c1-2-20(28)26-7-9-27(10-8-26)21-16-11-15(14-5-3-4-6-17(14)22)18(23)12-19(16)24-13-25-21/h2-6,11-13H,1,7-10H2.
What are the key properties of 1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 396.85 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118018818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).