1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C22H21FN4O — CID 118328448

IUPAC1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4F)c(C)cc23)CC1
InChIInChI=1S/C22H21FN4O/c1-3-21(28)26-8-10-27(11-9-26)22-18-12-15(2)17(13-20(18)24-14-25-22)16-6-4-5-7-19(16)23/h3-7,12-14H,1,8-11H2,2H3
InChIKeyFNCQJFLBUSNEOE-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.58
Rot. Bonds3

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

1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118328448) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is 1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID118328448
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4F)c(C)cc23)CC1
InChIInChI=1S/C22H21FN4O/c1-3-21(28)26-8-10-27(11-9-26)22-18-12-15(2)17(13-20(18)24-14-25-22)16-6-4-5-7-19(16)23/h3-7,12-14H,1,8-11H2,2H3
InChIKeyFNCQJFLBUSNEOE-UHFFFAOYSA-N
XLogP3.58
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.58
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-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118328448) is 1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4F)c(C)cc23)CC1.
What is the InChIKey of 1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is FNCQJFLBUSNEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O/c1-3-21(28)26-8-10-27(11-9-26)22-18-12-15(2)17(13-20(18)24-14-25-22)16-6-4-5-7-19(16)23/h3-7,12-14H,1,8-11H2,2H3.
What are the key properties of 1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 376.44 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118328448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).