3-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one

C22H23N5O4 — CID 67119826

IUPAC3-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCC(C)Oc1ccc2c(c1)C(=O)N(C(=O)c1ccc3n[nH]nc3c1)C1(CCNCC1)O2
InChIInChI=1S/C22H23N5O4/c1-13(2)30-15-4-6-19-16(12-15)21(29)27(22(31-19)7-9-23-10-8-22)20(28)14-3-5-17-18(11-14)25-26-24-17/h3-6,11-13,23H,7-10H2,1-2H3,(H,24,25,26)
InChIKeyJJWOQHWHPLRSDL-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.50
Rot. Bonds3

About 3-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one

3-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 67119826) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 3-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name3-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID67119826
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name3-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCC(C)Oc1ccc2c(c1)C(=O)N(C(=O)c1ccc3n[nH]nc3c1)C1(CCNCC1)O2
InChIInChI=1S/C22H23N5O4/c1-13(2)30-15-4-6-19-16(12-15)21(29)27(22(31-19)7-9-23-10-8-22)20(28)14-3-5-17-18(11-14)25-26-24-17/h3-6,11-13,23H,7-10H2,1-2H3,(H,24,25,26)
InChIKeyJJWOQHWHPLRSDL-UHFFFAOYSA-N
XLogP2.50
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1'-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 46884680
N-[(4-benzylmorpholin-2-yl)methyl]-6-methoxy-3H-benzotriazole-5-carboxamide
CID 136002154
N-(1-benzylpiperidin-4-yl)-6-methoxy-2H-benzotriazole-5-carboxamide
CID 6410786
[3-(trifluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
CID 66600946
N-[(4-benzylmorpholin-2-yl)methyl]-6-methoxy-2H-benzotriazole-5-carboxamide
CID 44279585
(1H-benzo[d][1,2,3]triazol-5-yl)(4-(2-fluorophenoxy)-[1,4'-bipiperidin]-1'-yl)methanone
CID 90616872
2-[(2S)-4-(2H-benzotriazole-5-carbonyl)-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]acetamide
CID 129587268
2-[(2R)-4-(2H-benzotriazole-5-carbonyl)-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]acetamide
CID 129587275
6-fluoro-N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2H-benzotriazole-5-carboxamide
CID 166340168
N-[1-(2,5-dimethoxyphenyl)ethyl]-2H-benzotriazole-5-carboxamide
CID 24234980
N-[3-(3-Ethylphenoxy)propyl]-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide
CID 46989743
1'-[2-(benzotriazol-2-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 126469522

Frequently Asked Questions

What is the IUPAC name of 3-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 3-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one (CID 67119826) is 3-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 3-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 3-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one is CC(C)Oc1ccc2c(c1)C(=O)N(C(=O)c1ccc3n[nH]nc3c1)C1(CCNCC1)O2.
What is the InChIKey of 3-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is JJWOQHWHPLRSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-13(2)30-15-4-6-19-16(12-15)21(29)27(22(31-19)7-9-23-10-8-22)20(28)14-3-5-17-18(11-14)25-26-24-17/h3-6,11-13,23H,7-10H2,1-2H3,(H,24,25,26).
What are the key properties of 3-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
3-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 421.46 g/mol, XLogP of 2.50, 3 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)-6-propan-2-yloxyspiro[1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 67119826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).