1'-[2-(benzotriazol-2-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

C21H21N5O3 — CID 126469522

IUPAC1'-[2-(benzotriazol-2-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCC(C(=O)N1CCC2(CC1)NC(=O)c1ccccc1O2)n1nc2ccccc2n1
InChIInChI=1S/C21H21N5O3/c1-14(26-23-16-7-3-4-8-17(16)24-26)20(28)25-12-10-21(11-13-25)22-19(27)15-6-2-5-9-18(15)29-21/h2-9,14H,10-13H2,1H3,(H,22,27)
InChIKeyXZJOWYKXKNYZAW-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.13
Rot. Bonds2

About 1'-[2-(benzotriazol-2-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

1'-[2-(benzotriazol-2-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 126469522) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1'-[2-(benzotriazol-2-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[2-(benzotriazol-2-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID126469522
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name1'-[2-(benzotriazol-2-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCC(C(=O)N1CCC2(CC1)NC(=O)c1ccccc1O2)n1nc2ccccc2n1
InChIInChI=1S/C21H21N5O3/c1-14(26-23-16-7-3-4-8-17(16)24-26)20(28)25-12-10-21(11-13-25)22-19(27)15-6-2-5-9-18(15)29-21/h2-9,14H,10-13H2,1H3,(H,22,27)
InChIKeyXZJOWYKXKNYZAW-UHFFFAOYSA-N
XLogP2.13
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1'-[2-(benzotriazol-2-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-Ethoxy-phenyl)-[4-(5-methyl-benzotriazol-1-yl)-piperidin-1-yl]-methanone
CID 648039
(2-Ethoxy-phenyl)-[4-(5-trifluoromethyl-benzotriazol-1-yl)-piperidin-1-yl]-methanone
CID 1469601
N-{2-[4-(dimethylamino)phenyl]-2H-1,2,3-benzotriazol-5-yl}-2-methoxybenzamide
CID 1216166
(2-Ethoxyphenyl)-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]methanone
CID 1469823
1'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 16675677
2-(benzotriazol-2-yl)-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 3191935
1'-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 95808022
(2S)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 98099168
(2R)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 98099169
(2S)-2-(benzotriazol-2-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 98099171
(2R)-2-(benzotriazol-2-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 98099172
2-(2-aminoethoxy)-N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-fluorobenzamide acetate
CID 119073637

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(benzotriazol-2-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[2-(benzotriazol-2-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (CID 126469522) is 1'-[2-(benzotriazol-2-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[2-(benzotriazol-2-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[2-(benzotriazol-2-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is CC(C(=O)N1CCC2(CC1)NC(=O)c1ccccc1O2)n1nc2ccccc2n1.
What is the InChIKey of 1'-[2-(benzotriazol-2-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is XZJOWYKXKNYZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-14(26-23-16-7-3-4-8-17(16)24-26)20(28)25-12-10-21(11-13-25)22-19(27)15-6-2-5-9-18(15)29-21/h2-9,14H,10-13H2,1H3,(H,22,27).
What are the key properties of 1'-[2-(benzotriazol-2-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
1'-[2-(benzotriazol-2-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 391.43 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(benzotriazol-2-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 126469522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).