3-(1H-benzimidazole-2-carbonyl)-6-(2H-tetrazol-5-yl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one

C21H18N8O3 — CID 91232452

IUPAC3-(1H-benzimidazole-2-carbonyl)-6-(2H-tetrazol-5-yl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C(c1nc2ccccc2[nH]1)N1C(=O)c2cc(-c3nn[nH]n3)ccc2OC12CCNCC2
InChIInChI=1S/C21H18N8O3/c30-19-13-11-12(17-25-27-28-26-17)5-6-16(13)32-21(7-9-22-10-8-21)29(19)20(31)18-23-14-3-1-2-4-15(14)24-18/h1-6,11,22H,7-10H2,(H,23,24)(H,25,26,27,28)
InChIKeyADXXZXLXHZUGLP-UHFFFAOYSA-N
MW430.43 g/mol
LogP1.50
Rot. Bonds2

About 3-(1H-benzimidazole-2-carbonyl)-6-(2H-tetrazol-5-yl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one

3-(1H-benzimidazole-2-carbonyl)-6-(2H-tetrazol-5-yl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 91232452) has the molecular formula C21H18N8O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is 3-(1H-benzimidazole-2-carbonyl)-6-(2H-tetrazol-5-yl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name3-(1H-benzimidazole-2-carbonyl)-6-(2H-tetrazol-5-yl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID91232452
Molecular FormulaC21H18N8O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Name3-(1H-benzimidazole-2-carbonyl)-6-(2H-tetrazol-5-yl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C(c1nc2ccccc2[nH]1)N1C(=O)c2cc(-c3nn[nH]n3)ccc2OC12CCNCC2
InChIInChI=1S/C21H18N8O3/c30-19-13-11-12(17-25-27-28-26-17)5-6-16(13)32-21(7-9-22-10-8-21)29(19)20(31)18-23-14-3-1-2-4-15(14)24-18/h1-6,11,22H,7-10H2,(H,23,24)(H,25,26,27,28)
InChIKeyADXXZXLXHZUGLP-UHFFFAOYSA-N
XLogP1.50
TPSA141.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(1H-benzimidazole-2-carbonyl)-6-(2H-tetrazol-5-yl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 3-(1H-benzimidazole-2-carbonyl)-6-(2H-tetrazol-5-yl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one (CID 91232452) is 3-(1H-benzimidazole-2-carbonyl)-6-(2H-tetrazol-5-yl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 3-(1H-benzimidazole-2-carbonyl)-6-(2H-tetrazol-5-yl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 3-(1H-benzimidazole-2-carbonyl)-6-(2H-tetrazol-5-yl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one is O=C(c1nc2ccccc2[nH]1)N1C(=O)c2cc(-c3nn[nH]n3)ccc2OC12CCNCC2.
What is the InChIKey of 3-(1H-benzimidazole-2-carbonyl)-6-(2H-tetrazol-5-yl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is ADXXZXLXHZUGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O3/c30-19-13-11-12(17-25-27-28-26-17)5-6-16(13)32-21(7-9-22-10-8-21)29(19)20(31)18-23-14-3-1-2-4-15(14)24-18/h1-6,11,22H,7-10H2,(H,23,24)(H,25,26,27,28).
What are the key properties of 3-(1H-benzimidazole-2-carbonyl)-6-(2H-tetrazol-5-yl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
3-(1H-benzimidazole-2-carbonyl)-6-(2H-tetrazol-5-yl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 430.43 g/mol, XLogP of 1.50, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazole-2-carbonyl)-6-(2H-tetrazol-5-yl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 91232452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).