1-oxo-3-phenyl-N'-(3-phenyl-1,2,4-oxadiazol-5-yl)-3,4-dihydroisochromene-6-carbohydrazide

C24H18N4O4 — CID 154834860

IUPAC1-oxo-3-phenyl-N'-(3-phenyl-1,2,4-oxadiazol-5-yl)-3,4-dihydroisochromene-6-carbohydrazide
SMILESO=C(NNc1nc(-c2ccccc2)no1)c1ccc2c(c1)CC(c1ccccc1)OC2=O
InChIInChI=1S/C24H18N4O4/c29-22(26-27-24-25-21(28-32-24)16-9-5-2-6-10-16)17-11-12-19-18(13-17)14-20(31-23(19)30)15-7-3-1-4-8-15/h1-13,20H,14H2,(H,26,29)(H,25,27,28)
InChIKeyBCUIIXZHGKFYBL-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.95
Rot. Bonds5

About 1-oxo-3-phenyl-N'-(3-phenyl-1,2,4-oxadiazol-5-yl)-3,4-dihydroisochromene-6-carbohydrazide

1-oxo-3-phenyl-N'-(3-phenyl-1,2,4-oxadiazol-5-yl)-3,4-dihydroisochromene-6-carbohydrazide (PubChem CID 154834860) has the molecular formula C24H18N4O4 and a molecular weight of 426.43 g/mol. Its IUPAC name is 1-oxo-3-phenyl-N'-(3-phenyl-1,2,4-oxadiazol-5-yl)-3,4-dihydroisochromene-6-carbohydrazide.

Molecular Properties

Compound Name1-oxo-3-phenyl-N'-(3-phenyl-1,2,4-oxadiazol-5-yl)-3,4-dihydroisochromene-6-carbohydrazide
PubChem CID154834860
Molecular FormulaC24H18N4O4
Molecular Weight426.43 g/mol
Exact Mass426.13
IUPAC Name1-oxo-3-phenyl-N'-(3-phenyl-1,2,4-oxadiazol-5-yl)-3,4-dihydroisochromene-6-carbohydrazide
SMILESO=C(NNc1nc(-c2ccccc2)no1)c1ccc2c(c1)CC(c1ccccc1)OC2=O
InChIInChI=1S/C24H18N4O4/c29-22(26-27-24-25-21(28-32-24)16-9-5-2-6-10-16)17-11-12-19-18(13-17)14-20(31-23(19)30)15-7-3-1-4-8-15/h1-13,20H,14H2,(H,26,29)(H,25,27,28)
InChIKeyBCUIIXZHGKFYBL-UHFFFAOYSA-N
XLogP3.95
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7274281
N-(4-fluorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 4913378
N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 18169127
(3R)-N-(2,3-dihydro-1H-inden-5-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 8023393
1-oxo-3-phenyl-N-(4-sulfamoylphenyl)-3,4-dihydroisochromene-6-carboxamide
CID 4974011
(3R)-N-[(1S)-1-(furan-2-yl)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 41259438
(3R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 41194480
(3S)-N-(6-bromo-1,3-benzothiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 40884380
(3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7274255
(3R)-N-(6-methoxy-3-pyridinyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 92519297
(3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 34837968
(3R)-N-(2-ethoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7463702

Frequently Asked Questions

What is the IUPAC name of 1-oxo-3-phenyl-N'-(3-phenyl-1,2,4-oxadiazol-5-yl)-3,4-dihydroisochromene-6-carbohydrazide?
The IUPAC name of 1-oxo-3-phenyl-N'-(3-phenyl-1,2,4-oxadiazol-5-yl)-3,4-dihydroisochromene-6-carbohydrazide (CID 154834860) is 1-oxo-3-phenyl-N'-(3-phenyl-1,2,4-oxadiazol-5-yl)-3,4-dihydroisochromene-6-carbohydrazide.
What is the SMILES notation for 1-oxo-3-phenyl-N'-(3-phenyl-1,2,4-oxadiazol-5-yl)-3,4-dihydroisochromene-6-carbohydrazide?
The canonical SMILES for 1-oxo-3-phenyl-N'-(3-phenyl-1,2,4-oxadiazol-5-yl)-3,4-dihydroisochromene-6-carbohydrazide is O=C(NNc1nc(-c2ccccc2)no1)c1ccc2c(c1)CC(c1ccccc1)OC2=O.
What is the InChIKey of 1-oxo-3-phenyl-N'-(3-phenyl-1,2,4-oxadiazol-5-yl)-3,4-dihydroisochromene-6-carbohydrazide?
The InChIKey is BCUIIXZHGKFYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O4/c29-22(26-27-24-25-21(28-32-24)16-9-5-2-6-10-16)17-11-12-19-18(13-17)14-20(31-23(19)30)15-7-3-1-4-8-15/h1-13,20H,14H2,(H,26,29)(H,25,27,28).
What are the key properties of 1-oxo-3-phenyl-N'-(3-phenyl-1,2,4-oxadiazol-5-yl)-3,4-dihydroisochromene-6-carbohydrazide?
1-oxo-3-phenyl-N'-(3-phenyl-1,2,4-oxadiazol-5-yl)-3,4-dihydroisochromene-6-carbohydrazide has a molecular weight of 426.43 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-3-phenyl-N'-(3-phenyl-1,2,4-oxadiazol-5-yl)-3,4-dihydroisochromene-6-carbohydrazide is sourced from PubChem (CID 154834860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).