(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)-N'-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]propanehydrazide

C22H22N4O6 — CID 40963421

IUPAC(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)-N'-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]propanehydrazide
SMILESC[C@@H](C(=O)NNC(=O)[C@H](C)N1C(=O)COc2ccccc21)N1C(=O)COc2ccccc21
InChIInChI=1S/C22H22N4O6/c1-13(25-15-7-3-5-9-17(15)31-11-19(25)27)21(29)23-24-22(30)14(2)26-16-8-4-6-10-18(16)32-12-20(26)28/h3-10,13-14H,11-12H2,1-2H3,(H,23,29)(H,24,30)/t13-,14-/m0/s1
InChIKeyFIAYUQONLWAMTC-KBPBESRZSA-N
MW438.44 g/mol
LogP0.76
Rot. Bonds4

About (2S)-2-(3-oxo-1,4-benzoxazin-4-yl)-N'-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]propanehydrazide

(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)-N'-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]propanehydrazide (PubChem CID 40963421) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is (2S)-2-(3-oxo-1,4-benzoxazin-4-yl)-N'-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]propanehydrazide.

Molecular Properties

Compound Name(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)-N'-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]propanehydrazide
PubChem CID40963421
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Name(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)-N'-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]propanehydrazide
SMILESC[C@@H](C(=O)NNC(=O)[C@H](C)N1C(=O)COc2ccccc21)N1C(=O)COc2ccccc21
InChIInChI=1S/C22H22N4O6/c1-13(25-15-7-3-5-9-17(15)31-11-19(25)27)21(29)23-24-22(30)14(2)26-16-8-4-6-10-18(16)32-12-20(26)28/h3-10,13-14H,11-12H2,1-2H3,(H,23,29)(H,24,30)/t13-,14-/m0/s1
InChIKeyFIAYUQONLWAMTC-KBPBESRZSA-N
XLogP0.76
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-oxo-1,4-benzoxazin-4-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 23409730
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 23409757
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanehydrazide
CID 63578860
2-fluoro-2-(3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 81297577
1,3-dimethyl-6-[4-[(2R)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 92728823
N-[6-[2-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46290901
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 23409734
N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
4-(3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylbutanamide
CID 42787969
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 3239944
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 3291345
6-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 46381761

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-oxo-1,4-benzoxazin-4-yl)-N'-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]propanehydrazide?
The IUPAC name of (2S)-2-(3-oxo-1,4-benzoxazin-4-yl)-N'-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]propanehydrazide (CID 40963421) is (2S)-2-(3-oxo-1,4-benzoxazin-4-yl)-N'-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]propanehydrazide.
What is the SMILES notation for (2S)-2-(3-oxo-1,4-benzoxazin-4-yl)-N'-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]propanehydrazide?
The canonical SMILES for (2S)-2-(3-oxo-1,4-benzoxazin-4-yl)-N'-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]propanehydrazide is C[C@@H](C(=O)NNC(=O)[C@H](C)N1C(=O)COc2ccccc21)N1C(=O)COc2ccccc21.
What is the InChIKey of (2S)-2-(3-oxo-1,4-benzoxazin-4-yl)-N'-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]propanehydrazide?
The InChIKey is FIAYUQONLWAMTC-KBPBESRZSA-N. The full InChI is InChI=1S/C22H22N4O6/c1-13(25-15-7-3-5-9-17(15)31-11-19(25)27)21(29)23-24-22(30)14(2)26-16-8-4-6-10-18(16)32-12-20(26)28/h3-10,13-14H,11-12H2,1-2H3,(H,23,29)(H,24,30)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-(3-oxo-1,4-benzoxazin-4-yl)-N'-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]propanehydrazide?
(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)-N'-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]propanehydrazide has a molecular weight of 438.44 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-oxo-1,4-benzoxazin-4-yl)-N'-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]propanehydrazide is sourced from PubChem (CID 40963421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).