3-(2-bromophenyl)-6-fluoro-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one

C21H13BrFN3O — CID 18362974

IUPAC3-(2-bromophenyl)-6-fluoro-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one
SMILESO=c1c2cc(F)ccc2nc(/C=C/c2ccccn2)n1-c1ccccc1Br
InChIInChI=1S/C21H13BrFN3O/c22-17-6-1-2-7-19(17)26-20(11-9-15-5-3-4-12-24-15)25-18-10-8-14(23)13-16(18)21(26)27/h1-13H/b11-9+
InChIKeyAGNIOTWTCBTBJB-PKNBQFBNSA-N
MW422.26 g/mol
LogP4.85
Rot. Bonds3

About 3-(2-bromophenyl)-6-fluoro-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one

3-(2-bromophenyl)-6-fluoro-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one (PubChem CID 18362974) has the molecular formula C21H13BrFN3O and a molecular weight of 422.26 g/mol. Its IUPAC name is 3-(2-bromophenyl)-6-fluoro-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-bromophenyl)-6-fluoro-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one
PubChem CID18362974
Molecular FormulaC21H13BrFN3O
Molecular Weight422.26 g/mol
Exact Mass421.02
IUPAC Name3-(2-bromophenyl)-6-fluoro-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one
SMILESO=c1c2cc(F)ccc2nc(/C=C/c2ccccn2)n1-c1ccccc1Br
InChIInChI=1S/C21H13BrFN3O/c22-17-6-1-2-7-19(17)26-20(11-9-15-5-3-4-12-24-15)25-18-10-8-14(23)13-16(18)21(26)27/h1-13H/b11-9+
InChIKeyAGNIOTWTCBTBJB-PKNBQFBNSA-N
XLogP4.85
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.26
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-6-fluoro-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one?
The IUPAC name of 3-(2-bromophenyl)-6-fluoro-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one (CID 18362974) is 3-(2-bromophenyl)-6-fluoro-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-bromophenyl)-6-fluoro-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one?
The canonical SMILES for 3-(2-bromophenyl)-6-fluoro-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one is O=c1c2cc(F)ccc2nc(/C=C/c2ccccn2)n1-c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-6-fluoro-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one?
The InChIKey is AGNIOTWTCBTBJB-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H13BrFN3O/c22-17-6-1-2-7-19(17)26-20(11-9-15-5-3-4-12-24-15)25-18-10-8-14(23)13-16(18)21(26)27/h1-13H/b11-9+.
What are the key properties of 3-(2-bromophenyl)-6-fluoro-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one?
3-(2-bromophenyl)-6-fluoro-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one has a molecular weight of 422.26 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-6-fluoro-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one is sourced from PubChem (CID 18362974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).