2-[7-ethoxy-4-(3-fluorophenyl)-1-oxophthalazin-2-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-N-(trideuteriomethyl)acetamide

C27H23FN4O4 — CID 86298927

IUPAC2-[7-ethoxy-4-(3-fluorophenyl)-1-oxophthalazin-2-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-N-(trideuteriomethyl)acetamide
SMILES[2H]C([2H])([2H])N(C(=O)Cn1nc(-c2cccc(F)c2)c2ccc(OCC)cc2c1=O)c1ccc2nc(C)oc2c1
InChIInChI=1S/C27H23FN4O4/c1-4-35-20-9-10-21-22(14-20)27(34)32(30-26(21)17-6-5-7-18(28)12-17)15-25(33)31(3)19-8-11-23-24(13-19)36-16(2)29-23/h5-14H,4,15H2,1-3H3/i3D3
InChIKeyXRPSUWYWZUQALB-HPRDVNIFSA-N
MW489.52 g/mol
LogP4.71
Rot. Bonds7

About 2-[7-ethoxy-4-(3-fluorophenyl)-1-oxophthalazin-2-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-N-(trideuteriomethyl)acetamide

2-[7-ethoxy-4-(3-fluorophenyl)-1-oxophthalazin-2-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-N-(trideuteriomethyl)acetamide (PubChem CID 86298927) has the molecular formula C27H23FN4O4 and a molecular weight of 489.52 g/mol. Its IUPAC name is 2-[7-ethoxy-4-(3-fluorophenyl)-1-oxophthalazin-2-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-N-(trideuteriomethyl)acetamide.

Molecular Properties

Compound Name2-[7-ethoxy-4-(3-fluorophenyl)-1-oxophthalazin-2-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-N-(trideuteriomethyl)acetamide
PubChem CID86298927
Molecular FormulaC27H23FN4O4
Molecular Weight489.52 g/mol
Exact Mass489.19
IUPAC Name2-[7-ethoxy-4-(3-fluorophenyl)-1-oxophthalazin-2-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-N-(trideuteriomethyl)acetamide
SMILES[2H]C([2H])([2H])N(C(=O)Cn1nc(-c2cccc(F)c2)c2ccc(OCC)cc2c1=O)c1ccc2nc(C)oc2c1
InChIInChI=1S/C27H23FN4O4/c1-4-35-20-9-10-21-22(14-20)27(34)32(30-26(21)17-6-5-7-18(28)12-17)15-25(33)31(3)19-8-11-23-24(13-19)36-16(2)29-23/h5-14H,4,15H2,1-3H3/i3D3
InChIKeyXRPSUWYWZUQALB-HPRDVNIFSA-N
XLogP4.71
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-ethoxy-4-(3-fluorophenyl)-1-oxophthalazin-2-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-N-(trideuteriomethyl)acetamide?
The IUPAC name of 2-[7-ethoxy-4-(3-fluorophenyl)-1-oxophthalazin-2-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-N-(trideuteriomethyl)acetamide (CID 86298927) is 2-[7-ethoxy-4-(3-fluorophenyl)-1-oxophthalazin-2-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-N-(trideuteriomethyl)acetamide.
What is the SMILES notation for 2-[7-ethoxy-4-(3-fluorophenyl)-1-oxophthalazin-2-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-N-(trideuteriomethyl)acetamide?
The canonical SMILES for 2-[7-ethoxy-4-(3-fluorophenyl)-1-oxophthalazin-2-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-N-(trideuteriomethyl)acetamide is [2H]C([2H])([2H])N(C(=O)Cn1nc(-c2cccc(F)c2)c2ccc(OCC)cc2c1=O)c1ccc2nc(C)oc2c1.
What is the InChIKey of 2-[7-ethoxy-4-(3-fluorophenyl)-1-oxophthalazin-2-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-N-(trideuteriomethyl)acetamide?
The InChIKey is XRPSUWYWZUQALB-HPRDVNIFSA-N. The full InChI is InChI=1S/C27H23FN4O4/c1-4-35-20-9-10-21-22(14-20)27(34)32(30-26(21)17-6-5-7-18(28)12-17)15-25(33)31(3)19-8-11-23-24(13-19)36-16(2)29-23/h5-14H,4,15H2,1-3H3/i3D3.
What are the key properties of 2-[7-ethoxy-4-(3-fluorophenyl)-1-oxophthalazin-2-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-N-(trideuteriomethyl)acetamide?
2-[7-ethoxy-4-(3-fluorophenyl)-1-oxophthalazin-2-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-N-(trideuteriomethyl)acetamide has a molecular weight of 489.52 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-ethoxy-4-(3-fluorophenyl)-1-oxophthalazin-2-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-N-(trideuteriomethyl)acetamide is sourced from PubChem (CID 86298927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).