(2S)-2-(2,3-dimethylphenoxy)-N'-[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]propanehydrazide

C22H25N3O5 — CID 9425365

IUPAC(2S)-2-(2,3-dimethylphenoxy)-N'-[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]propanehydrazide
SMILESCc1cccc(O[C@@H](C)C(=O)NNC(=O)CN2C(=O)CCOc3ccccc32)c1C
InChIInChI=1S/C22H25N3O5/c1-14-7-6-10-18(15(14)2)30-16(3)22(28)24-23-20(26)13-25-17-8-4-5-9-19(17)29-12-11-21(25)27/h4-10,16H,11-13H2,1-3H3,(H,23,26)(H,24,28)/t16-/m0/s1
InChIKeyOPNBEUYKXGJHLO-INIZCTEOSA-N
MW411.46 g/mol
LogP2.03
Rot. Bonds5

About (2S)-2-(2,3-dimethylphenoxy)-N'-[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]propanehydrazide

(2S)-2-(2,3-dimethylphenoxy)-N'-[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]propanehydrazide (PubChem CID 9425365) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is (2S)-2-(2,3-dimethylphenoxy)-N'-[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]propanehydrazide.

Molecular Properties

Compound Name(2S)-2-(2,3-dimethylphenoxy)-N'-[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]propanehydrazide
PubChem CID9425365
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name(2S)-2-(2,3-dimethylphenoxy)-N'-[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]propanehydrazide
SMILESCc1cccc(O[C@@H](C)C(=O)NNC(=O)CN2C(=O)CCOc3ccccc32)c1C
InChIInChI=1S/C22H25N3O5/c1-14-7-6-10-18(15(14)2)30-16(3)22(28)24-23-20(26)13-25-17-8-4-5-9-19(17)29-12-11-21(25)27/h4-10,16H,11-13H2,1-3H3,(H,23,26)(H,24,28)/t16-/m0/s1
InChIKeyOPNBEUYKXGJHLO-INIZCTEOSA-N
XLogP2.03
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dimethylphenoxy)-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]propanehydrazide
CID 46520127
(2R)-2-(2,3-dimethylphenoxy)-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]propanehydrazide
CID 9425397
1-[(2S)-1-methoxypropan-2-yl]-3-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea
CID 9367595
2-(2,3-dimethylphenoxy)-N'-[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]propanehydrazide
CID 24547274
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630923
N-[(1S)-1-(furan-2-yl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9482186
N'-[2-(2,3-dimethylphenoxy)propanoyl]pentanehydrazide
CID 43004014
2-(2,3-dimethylphenoxy)-N'-[2-(N-ethylanilino)acetyl]propanehydrazide
CID 55862167
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8959266
N-(3-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9038995
N'-[2-(2,3-dimethylphenoxy)propanoyl]hexanehydrazide
CID 43008320
N-(5-fluoro-2-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9208520

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dimethylphenoxy)-N'-[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]propanehydrazide?
The IUPAC name of (2S)-2-(2,3-dimethylphenoxy)-N'-[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]propanehydrazide (CID 9425365) is (2S)-2-(2,3-dimethylphenoxy)-N'-[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]propanehydrazide.
What is the SMILES notation for (2S)-2-(2,3-dimethylphenoxy)-N'-[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]propanehydrazide?
The canonical SMILES for (2S)-2-(2,3-dimethylphenoxy)-N'-[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]propanehydrazide is Cc1cccc(O[C@@H](C)C(=O)NNC(=O)CN2C(=O)CCOc3ccccc32)c1C.
What is the InChIKey of (2S)-2-(2,3-dimethylphenoxy)-N'-[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]propanehydrazide?
The InChIKey is OPNBEUYKXGJHLO-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-14-7-6-10-18(15(14)2)30-16(3)22(28)24-23-20(26)13-25-17-8-4-5-9-19(17)29-12-11-21(25)27/h4-10,16H,11-13H2,1-3H3,(H,23,26)(H,24,28)/t16-/m0/s1.
What are the key properties of (2S)-2-(2,3-dimethylphenoxy)-N'-[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]propanehydrazide?
(2S)-2-(2,3-dimethylphenoxy)-N'-[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]propanehydrazide has a molecular weight of 411.46 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dimethylphenoxy)-N'-[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]propanehydrazide is sourced from PubChem (CID 9425365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).