1-[4-[7-chloro-6-(2-chloro-5-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C21H17Cl2FN4O — CID 118018961

IUPAC1-[4-[7-chloro-6-(2-chloro-5-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4cc(F)ccc4Cl)cc23)CC1
InChIInChI=1S/C21H17Cl2FN4O/c1-2-20(29)27-5-7-28(8-6-27)21-16-10-15(14-9-13(24)3-4-17(14)22)18(23)11-19(16)25-12-26-21/h2-4,9-12H,1,5-8H2
InChIKeyOMBGOMDFEOQGAD-UHFFFAOYSA-N
MW431.30 g/mol
LogP4.58
Rot. Bonds3

About 1-[4-[7-chloro-6-(2-chloro-5-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-chloro-6-(2-chloro-5-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118018961) has the molecular formula C21H17Cl2FN4O and a molecular weight of 431.30 g/mol. Its IUPAC name is 1-[4-[7-chloro-6-(2-chloro-5-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-chloro-6-(2-chloro-5-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID118018961
Molecular FormulaC21H17Cl2FN4O
Molecular Weight431.30 g/mol
Exact Mass430.08
IUPAC Name1-[4-[7-chloro-6-(2-chloro-5-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4cc(F)ccc4Cl)cc23)CC1
InChIInChI=1S/C21H17Cl2FN4O/c1-2-20(29)27-5-7-28(8-6-27)21-16-10-15(14-9-13(24)3-4-17(14)22)18(23)11-19(16)25-12-26-21/h2-4,9-12H,1,5-8H2
InChIKeyOMBGOMDFEOQGAD-UHFFFAOYSA-N
XLogP4.58
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 54.58
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-chloro-6-(2-chloro-5-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-chloro-6-(2-chloro-5-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118018961) is 1-[4-[7-chloro-6-(2-chloro-5-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-chloro-6-(2-chloro-5-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-chloro-6-(2-chloro-5-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4cc(F)ccc4Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-chloro-6-(2-chloro-5-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is OMBGOMDFEOQGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN4O/c1-2-20(29)27-5-7-28(8-6-27)21-16-10-15(14-9-13(24)3-4-17(14)22)18(23)11-19(16)25-12-26-21/h2-4,9-12H,1,5-8H2.
What are the key properties of 1-[4-[7-chloro-6-(2-chloro-5-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-chloro-6-(2-chloro-5-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 431.30 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-chloro-6-(2-chloro-5-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118018961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).