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

C22H23N5O4 — CID 59144446

IUPAC1'-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCC(C)Oc1ccc2c(c1)C(=O)NC1(CCN(C(=O)c3ccc4n[nH]nc4c3)CC1)O2
InChIInChI=1S/C22H23N5O4/c1-13(2)30-15-4-6-19-16(12-15)20(28)23-22(31-19)7-9-27(10-8-22)21(29)14-3-5-17-18(11-14)25-26-24-17/h3-6,11-13H,7-10H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyYNJGRZGBMUIWAY-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.50
Rot. Bonds3

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

1'-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 59144446) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 1'-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID59144446
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name1'-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCC(C)Oc1ccc2c(c1)C(=O)NC1(CCN(C(=O)c3ccc4n[nH]nc4c3)CC1)O2
InChIInChI=1S/C22H23N5O4/c1-13(2)30-15-4-6-19-16(12-15)20(28)23-22(31-19)7-9-27(10-8-22)21(29)14-3-5-17-18(11-14)25-26-24-17/h3-6,11-13H,7-10H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyYNJGRZGBMUIWAY-UHFFFAOYSA-N
XLogP2.50
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
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 ≤ 106

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

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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
2-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenoxy]propanal
CID 174636184
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

Frequently Asked Questions

What is the IUPAC name of 1'-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (CID 59144446) is 1'-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is CC(C)Oc1ccc2c(c1)C(=O)NC1(CCN(C(=O)c3ccc4n[nH]nc4c3)CC1)O2.
What is the InChIKey of 1'-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is YNJGRZGBMUIWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-13(2)30-15-4-6-19-16(12-15)20(28)23-22(31-19)7-9-27(10-8-22)21(29)14-3-5-17-18(11-14)25-26-24-17/h3-6,11-13H,7-10H2,1-2H3,(H,23,28)(H,24,25,26).
What are the key properties of 1'-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
1'-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[3H-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 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 59144446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).