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

C21H20N4O4 — CID 67119742

IUPAC3-(3H-benzimidazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCOc1cccc2c1C(=O)N(C(=O)c1ccc3nc[nH]c3c1)C1(CCNCC1)O2
InChIInChI=1S/C21H20N4O4/c1-28-16-3-2-4-17-18(16)20(27)25(21(29-17)7-9-22-10-8-21)19(26)13-5-6-14-15(11-13)24-12-23-14/h2-6,11-12,22H,7-10H2,1H3,(H,23,24)
InChIKeyWHRICEVIXDLWEH-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.33
Rot. Bonds2

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

3-(3H-benzimidazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 67119742) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 3-(3H-benzimidazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name3-(3H-benzimidazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID67119742
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name3-(3H-benzimidazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCOc1cccc2c1C(=O)N(C(=O)c1ccc3nc[nH]c3c1)C1(CCNCC1)O2
InChIInChI=1S/C21H20N4O4/c1-28-16-3-2-4-17-18(16)20(27)25(21(29-17)7-9-22-10-8-21)19(26)13-5-6-14-15(11-13)24-12-23-14/h2-6,11-12,22H,7-10H2,1H3,(H,23,24)
InChIKeyWHRICEVIXDLWEH-UHFFFAOYSA-N
XLogP2.33
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one
CID 67119754
3-(3H-benzimidazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one
CID 67119746
3-(4,8-dimethoxynaphthalene-2-carbonyl)-6,7-dimethylspiro[1,3-benzoxazine-2,4'-piperidine]-4-one
CID 67119780
3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544139
3-(2H-benzotriazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one
CID 67119659
1'-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 46884680
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108547374
1-(3H-benzimidazole-5-carbonyl)piperidin-4-one
CID 110483748
3H-benzimidazol-5-yl-(2,5-dimethylmorpholin-4-yl)methanone
CID 43420928
(4-bromo-3-methoxyphenyl)-(3-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1-yl)methanone
CID 67463639
4-(3H-benzimidazole-5-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 110667501
1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 108535721

Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 3-(3H-benzimidazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one (CID 67119742) is 3-(3H-benzimidazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 3-(3H-benzimidazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 3-(3H-benzimidazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one is COc1cccc2c1C(=O)N(C(=O)c1ccc3nc[nH]c3c1)C1(CCNCC1)O2.
What is the InChIKey of 3-(3H-benzimidazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is WHRICEVIXDLWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-28-16-3-2-4-17-18(16)20(27)25(21(29-17)7-9-22-10-8-21)19(26)13-5-6-14-15(11-13)24-12-23-14/h2-6,11-12,22H,7-10H2,1H3,(H,23,24).
What are the key properties of 3-(3H-benzimidazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
3-(3H-benzimidazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 392.42 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazole-5-carbonyl)-5-methoxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 67119742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).