(E)-3-[2-ethyl-7-fluoro-3-(2-fluoro-6-methylphenyl)-4-oxoquinazolin-6-yl]-N-(oxan-2-yloxy)prop-2-enamide

C25H25F2N3O4 — CID 166885883

IUPAC(E)-3-[2-ethyl-7-fluoro-3-(2-fluoro-6-methylphenyl)-4-oxoquinazolin-6-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCCc1nc2cc(F)c(/C=C/C(=O)NOC3CCCCO3)cc2c(=O)n1-c1c(C)cccc1F
InChIInChI=1S/C25H25F2N3O4/c1-3-21-28-20-14-19(27)16(10-11-22(31)29-34-23-9-4-5-12-33-23)13-17(20)25(32)30(21)24-15(2)7-6-8-18(24)26/h6-8,10-11,13-14,23H,3-5,9,12H2,1-2H3,(H,29,31)/b11-10+
InChIKeyYBFFGWLFMGISNV-ZHACJKMWSA-N
MW469.49 g/mol
LogP4.12
Rot. Bonds6

About (E)-3-[2-ethyl-7-fluoro-3-(2-fluoro-6-methylphenyl)-4-oxoquinazolin-6-yl]-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-[2-ethyl-7-fluoro-3-(2-fluoro-6-methylphenyl)-4-oxoquinazolin-6-yl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 166885883) has the molecular formula C25H25F2N3O4 and a molecular weight of 469.49 g/mol. Its IUPAC name is (E)-3-[2-ethyl-7-fluoro-3-(2-fluoro-6-methylphenyl)-4-oxoquinazolin-6-yl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-ethyl-7-fluoro-3-(2-fluoro-6-methylphenyl)-4-oxoquinazolin-6-yl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID166885883
Molecular FormulaC25H25F2N3O4
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name(E)-3-[2-ethyl-7-fluoro-3-(2-fluoro-6-methylphenyl)-4-oxoquinazolin-6-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCCc1nc2cc(F)c(/C=C/C(=O)NOC3CCCCO3)cc2c(=O)n1-c1c(C)cccc1F
InChIInChI=1S/C25H25F2N3O4/c1-3-21-28-20-14-19(27)16(10-11-22(31)29-34-23-9-4-5-12-33-23)13-17(20)25(32)30(21)24-15(2)7-6-8-18(24)26/h6-8,10-11,13-14,23H,3-5,9,12H2,1-2H3,(H,29,31)/b11-10+
InChIKeyYBFFGWLFMGISNV-ZHACJKMWSA-N
XLogP4.12
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[2-ethyl-7-fluoro-3-(2-fluoro-6-methylphenyl)-4-oxoquinazolin-6-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[2-ethyl-7-fluoro-3-(2-fluoro-6-methylphenyl)-4-oxoquinazolin-6-yl]-N-(oxan-2-yloxy)prop-2-enamide (CID 166885883) is (E)-3-[2-ethyl-7-fluoro-3-(2-fluoro-6-methylphenyl)-4-oxoquinazolin-6-yl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-ethyl-7-fluoro-3-(2-fluoro-6-methylphenyl)-4-oxoquinazolin-6-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[2-ethyl-7-fluoro-3-(2-fluoro-6-methylphenyl)-4-oxoquinazolin-6-yl]-N-(oxan-2-yloxy)prop-2-enamide is CCc1nc2cc(F)c(/C=C/C(=O)NOC3CCCCO3)cc2c(=O)n1-c1c(C)cccc1F.
What is the InChIKey of (E)-3-[2-ethyl-7-fluoro-3-(2-fluoro-6-methylphenyl)-4-oxoquinazolin-6-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is YBFFGWLFMGISNV-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H25F2N3O4/c1-3-21-28-20-14-19(27)16(10-11-22(31)29-34-23-9-4-5-12-33-23)13-17(20)25(32)30(21)24-15(2)7-6-8-18(24)26/h6-8,10-11,13-14,23H,3-5,9,12H2,1-2H3,(H,29,31)/b11-10+.
What are the key properties of (E)-3-[2-ethyl-7-fluoro-3-(2-fluoro-6-methylphenyl)-4-oxoquinazolin-6-yl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[2-ethyl-7-fluoro-3-(2-fluoro-6-methylphenyl)-4-oxoquinazolin-6-yl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 469.49 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-ethyl-7-fluoro-3-(2-fluoro-6-methylphenyl)-4-oxoquinazolin-6-yl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 166885883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).