3-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one

C20H19N5O4 — CID 67119754

IUPAC3-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCOc1cccc2c1C(=O)N(C(=O)c1ccc3n[nH]nc3c1)C1(CCNCC1)O2
InChIInChI=1S/C20H19N5O4/c1-28-15-3-2-4-16-17(15)19(27)25(20(29-16)7-9-21-10-8-20)18(26)12-5-6-13-14(11-12)23-24-22-13/h2-6,11,21H,7-10H2,1H3,(H,22,23,24)
InChIKeyGPUYFBGVXFEGLJ-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.72
Rot. Bonds2

About 3-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one

3-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 67119754) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is 3-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name3-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID67119754
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name3-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCOc1cccc2c1C(=O)N(C(=O)c1ccc3n[nH]nc3c1)C1(CCNCC1)O2
InChIInChI=1S/C20H19N5O4/c1-28-15-3-2-4-16-17(15)19(27)25(20(29-16)7-9-21-10-8-20)18(26)12-5-6-13-14(11-12)23-24-22-13/h2-6,11,21H,7-10H2,1H3,(H,22,23,24)
InChIKeyGPUYFBGVXFEGLJ-UHFFFAOYSA-N
XLogP1.72
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 3-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one (CID 67119754) is 3-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 3-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 3-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one is COc1cccc2c1C(=O)N(C(=O)c1ccc3n[nH]nc3c1)C1(CCNCC1)O2.
What is the InChIKey of 3-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is GPUYFBGVXFEGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-28-15-3-2-4-16-17(15)19(27)25(20(29-16)7-9-21-10-8-20)18(26)12-5-6-13-14(11-12)23-24-22-13/h2-6,11,21H,7-10H2,1H3,(H,22,23,24).
What are the key properties of 3-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
3-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 393.40 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 67119754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).