3-ethyl-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-oxophthalazine-1-carbohydrazide

C20H19FN4O4 — CID 7965300

IUPAC3-ethyl-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)[C@H](C)Oc2ccc(F)cc2)c2ccccc2c1=O
InChIInChI=1S/C20H19FN4O4/c1-3-25-20(28)16-7-5-4-6-15(16)17(24-25)19(27)23-22-18(26)12(2)29-14-10-8-13(21)9-11-14/h4-12H,3H2,1-2H3,(H,22,26)(H,23,27)/t12-/m0/s1
InChIKeyQBQMRZMCKLDMHG-LBPRGKRZSA-N
MW398.39 g/mol
LogP1.78
Rot. Bonds5

About 3-ethyl-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-oxophthalazine-1-carbohydrazide

3-ethyl-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-oxophthalazine-1-carbohydrazide (PubChem CID 7965300) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is 3-ethyl-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound Name3-ethyl-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-oxophthalazine-1-carbohydrazide
PubChem CID7965300
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name3-ethyl-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)[C@H](C)Oc2ccc(F)cc2)c2ccccc2c1=O
InChIInChI=1S/C20H19FN4O4/c1-3-25-20(28)16-7-5-4-6-15(16)17(24-25)19(27)23-22-18(26)12(2)29-14-10-8-13(21)9-11-14/h4-12H,3H2,1-2H3,(H,22,26)(H,23,27)/t12-/m0/s1
InChIKeyQBQMRZMCKLDMHG-LBPRGKRZSA-N
XLogP1.78
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.78
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

N-[(2R)-1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 7479708
3-methyl-N'-[(2S)-2-naphthalen-2-yloxypropanoyl]-4-oxophthalazine-1-carbohydrazide
CID 7927312
3-methyl-N'-(2-naphthalen-2-yloxypropanoyl)-4-oxophthalazine-1-carbohydrazide
CID 4805664
3-ethyl-4-oxo-N-[2-(4-propan-2-yloxyphenyl)ethyl]phthalazine-1-carboxamide
CID 38503615
N'-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 27563575
3-ethyl-4-oxo-N'-(2-phenyl-2-phenylsulfanylacetyl)phthalazine-1-carbohydrazide
CID 43002528
N-[1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46652011
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 4852270
[1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
CID 4848187
[(2R)-1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
CID 41100775
2-ethoxy-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]benzohydrazide
CID 26003921
3-ethyl-N-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2540338

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of 3-ethyl-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-oxophthalazine-1-carbohydrazide (CID 7965300) is 3-ethyl-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for 3-ethyl-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for 3-ethyl-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-oxophthalazine-1-carbohydrazide is CCn1nc(C(=O)NNC(=O)[C@H](C)Oc2ccc(F)cc2)c2ccccc2c1=O.
What is the InChIKey of 3-ethyl-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-oxophthalazine-1-carbohydrazide?
The InChIKey is QBQMRZMCKLDMHG-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19FN4O4/c1-3-25-20(28)16-7-5-4-6-15(16)17(24-25)19(27)23-22-18(26)12(2)29-14-10-8-13(21)9-11-14/h4-12H,3H2,1-2H3,(H,22,26)(H,23,27)/t12-/m0/s1.
What are the key properties of 3-ethyl-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-oxophthalazine-1-carbohydrazide?
3-ethyl-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-oxophthalazine-1-carbohydrazide has a molecular weight of 398.39 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 7965300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).