2-(4-fluorophenyl)-3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,2-dihydroquinazolin-4-one

C22H18FN3O4 — CID 155810584

IUPAC2-(4-fluorophenyl)-3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,2-dihydroquinazolin-4-one
SMILESC/C(=N\N1C(=O)c2ccccc2NC1c1ccc(F)cc1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C22H18FN3O4/c1-12-11-18(27)19(22(29)30-12)13(2)25-26-20(14-7-9-15(23)10-8-14)24-17-6-4-3-5-16(17)21(26)28/h3-11,20,24,27H,1-2H3/b25-13+
InChIKeyFKMIQKRCDBJNOM-DHRITJCHSA-N
MW407.40 g/mol
LogP3.78
Rot. Bonds3

About 2-(4-fluorophenyl)-3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,2-dihydroquinazolin-4-one

2-(4-fluorophenyl)-3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,2-dihydroquinazolin-4-one (PubChem CID 155810584) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,2-dihydroquinazolin-4-one
PubChem CID155810584
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC Name2-(4-fluorophenyl)-3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,2-dihydroquinazolin-4-one
SMILESC/C(=N\N1C(=O)c2ccccc2NC1c1ccc(F)cc1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C22H18FN3O4/c1-12-11-18(27)19(22(29)30-12)13(2)25-26-20(14-7-9-15(23)10-8-14)24-17-6-4-3-5-16(17)21(26)28/h3-11,20,24,27H,1-2H3/b25-13+
InChIKeyFKMIQKRCDBJNOM-DHRITJCHSA-N
XLogP3.78
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-(4-fluorophenyl)-3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,2-dihydroquinazolin-4-one (CID 155810584) is 2-(4-fluorophenyl)-3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-(4-fluorophenyl)-3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-(4-fluorophenyl)-3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,2-dihydroquinazolin-4-one is C/C(=N\N1C(=O)c2ccccc2NC1c1ccc(F)cc1)c1c(O)cc(C)oc1=O.
What is the InChIKey of 2-(4-fluorophenyl)-3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,2-dihydroquinazolin-4-one?
The InChIKey is FKMIQKRCDBJNOM-DHRITJCHSA-N. The full InChI is InChI=1S/C22H18FN3O4/c1-12-11-18(27)19(22(29)30-12)13(2)25-26-20(14-7-9-15(23)10-8-14)24-17-6-4-3-5-16(17)21(26)28/h3-11,20,24,27H,1-2H3/b25-13+.
What are the key properties of 2-(4-fluorophenyl)-3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,2-dihydroquinazolin-4-one?
2-(4-fluorophenyl)-3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,2-dihydroquinazolin-4-one has a molecular weight of 407.40 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 155810584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).