(E)-3-[3-(4-bromo-2,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]-N-hydroxyprop-2-enamide

C21H19BrFN3O3 — CID 162386194

IUPAC(E)-3-[3-(4-bromo-2,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]-N-hydroxyprop-2-enamide
SMILESCCc1nc2cc(F)c(/C=C/C(=O)NO)cc2c(=O)n1-c1cc(C)c(Br)cc1C
InChIInChI=1S/C21H19BrFN3O3/c1-4-19-24-17-10-16(23)13(5-6-20(27)25-29)9-14(17)21(28)26(19)18-8-11(2)15(22)7-12(18)3/h5-10,29H,4H2,1-3H3,(H,25,27)/b6-5+
InChIKeyARCISLZCOIEXGH-AATRIKPKSA-N
MW460.30 g/mol
LogP3.99
Rot. Bonds4

About (E)-3-[3-(4-bromo-2,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]-N-hydroxyprop-2-enamide

(E)-3-[3-(4-bromo-2,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]-N-hydroxyprop-2-enamide (PubChem CID 162386194) has the molecular formula C21H19BrFN3O3 and a molecular weight of 460.30 g/mol. Its IUPAC name is (E)-3-[3-(4-bromo-2,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(4-bromo-2,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]-N-hydroxyprop-2-enamide
PubChem CID162386194
Molecular FormulaC21H19BrFN3O3
Molecular Weight460.30 g/mol
Exact Mass459.06
IUPAC Name(E)-3-[3-(4-bromo-2,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]-N-hydroxyprop-2-enamide
SMILESCCc1nc2cc(F)c(/C=C/C(=O)NO)cc2c(=O)n1-c1cc(C)c(Br)cc1C
InChIInChI=1S/C21H19BrFN3O3/c1-4-19-24-17-10-16(23)13(5-6-20(27)25-29)9-14(17)21(28)26(19)18-8-11(2)15(22)7-12(18)3/h5-10,29H,4H2,1-3H3,(H,25,27)/b6-5+
InChIKeyARCISLZCOIEXGH-AATRIKPKSA-N
XLogP3.99
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.30
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-bromo-2,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[3-(4-bromo-2,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]-N-hydroxyprop-2-enamide (CID 162386194) is (E)-3-[3-(4-bromo-2,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[3-(4-bromo-2,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-bromo-2,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]-N-hydroxyprop-2-enamide is CCc1nc2cc(F)c(/C=C/C(=O)NO)cc2c(=O)n1-c1cc(C)c(Br)cc1C.
What is the InChIKey of (E)-3-[3-(4-bromo-2,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]-N-hydroxyprop-2-enamide?
The InChIKey is ARCISLZCOIEXGH-AATRIKPKSA-N. The full InChI is InChI=1S/C21H19BrFN3O3/c1-4-19-24-17-10-16(23)13(5-6-20(27)25-29)9-14(17)21(28)26(19)18-8-11(2)15(22)7-12(18)3/h5-10,29H,4H2,1-3H3,(H,25,27)/b6-5+.
What are the key properties of (E)-3-[3-(4-bromo-2,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]-N-hydroxyprop-2-enamide?
(E)-3-[3-(4-bromo-2,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]-N-hydroxyprop-2-enamide has a molecular weight of 460.30 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-bromo-2,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 162386194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).