2-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)phenoxy]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide

C22H21N5O4 — CID 46969168

IUPAC2-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)phenoxy]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
SMILESCC1Oc2ccc(NC(=O)COc3ccccc3-n3cnnc3C3CC3)cc2NC1=O
InChIInChI=1S/C22H21N5O4/c1-13-22(29)25-16-10-15(8-9-18(16)31-13)24-20(28)11-30-19-5-3-2-4-17(19)27-12-23-26-21(27)14-6-7-14/h2-5,8-10,12-14H,6-7,11H2,1H3,(H,24,28)(H,25,29)
InChIKeyDPDDBJKRUHRQGJ-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.88
Rot. Bonds6

About 2-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)phenoxy]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide

2-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)phenoxy]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide (PubChem CID 46969168) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)phenoxy]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide.

Molecular Properties

Compound Name2-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)phenoxy]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
PubChem CID46969168
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name2-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)phenoxy]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
SMILESCC1Oc2ccc(NC(=O)COc3ccccc3-n3cnnc3C3CC3)cc2NC1=O
InChIInChI=1S/C22H21N5O4/c1-13-22(29)25-16-10-15(8-9-18(16)31-13)24-20(28)11-30-19-5-3-2-4-17(19)27-12-23-26-21(27)14-6-7-14/h2-5,8-10,12-14H,6-7,11H2,1H3,(H,24,28)(H,25,29)
InChIKeyDPDDBJKRUHRQGJ-UHFFFAOYSA-N
XLogP2.88
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)phenoxy]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide?
The IUPAC name of 2-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)phenoxy]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide (CID 46969168) is 2-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)phenoxy]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide.
What is the SMILES notation for 2-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)phenoxy]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide?
The canonical SMILES for 2-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)phenoxy]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide is CC1Oc2ccc(NC(=O)COc3ccccc3-n3cnnc3C3CC3)cc2NC1=O.
What is the InChIKey of 2-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)phenoxy]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide?
The InChIKey is DPDDBJKRUHRQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-13-22(29)25-16-10-15(8-9-18(16)31-13)24-20(28)11-30-19-5-3-2-4-17(19)27-12-23-26-21(27)14-6-7-14/h2-5,8-10,12-14H,6-7,11H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 2-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)phenoxy]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide?
2-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)phenoxy]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide has a molecular weight of 419.44 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)phenoxy]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide is sourced from PubChem (CID 46969168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).