3-(4-diazo-3-oxobutan-2-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one

C20H19N3O3 — CID 132524784

IUPAC3-(4-diazo-3-oxobutan-2-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2C(C)C(=O)C=[N+]=[N-])cc1
InChIInChI=1S/C20H19N3O3/c1-13(18(24)11-22-21)19-16-5-3-4-6-17(16)20(25)23(19)12-14-7-9-15(26-2)10-8-14/h3-11,13,19H,12H2,1-2H3
InChIKeySRFUPAZMZRSNJY-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.90
Rot. Bonds6

About 3-(4-diazo-3-oxobutan-2-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one

3-(4-diazo-3-oxobutan-2-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one (PubChem CID 132524784) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-(4-diazo-3-oxobutan-2-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(4-diazo-3-oxobutan-2-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
PubChem CID132524784
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name3-(4-diazo-3-oxobutan-2-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2C(C)C(=O)C=[N+]=[N-])cc1
InChIInChI=1S/C20H19N3O3/c1-13(18(24)11-22-21)19-16-5-3-4-6-17(16)20(25)23(19)12-14-7-9-15(26-2)10-8-14/h3-11,13,19H,12H2,1-2H3
InChIKeySRFUPAZMZRSNJY-UHFFFAOYSA-N
XLogP2.90
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 3653878
3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 67482667
(1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 92714955
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 24813389
(3R)-2-benzyl-3-[(1R)-1-hydroxypropyl]-3H-isoindol-1-one
CID 11129723
(1R)-N-(3-methylbutyl)-3-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-1H-isoindole-1-carboxamide
CID 92730722
3-hydroxy-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-isoindol-1-one
CID 11174118
(3S)-3-(1-adamantylamino)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 7278906
4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108599325
(1R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 92656066
(6S)-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,3,5-trione
CID 11825743
2-[(4-methoxyphenyl)methyl]-3-(2-sulfanylidene-3H-benzimidazol-1-yl)-3H-isoindol-1-one
CID 102202344

Frequently Asked Questions

What is the IUPAC name of 3-(4-diazo-3-oxobutan-2-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 3-(4-diazo-3-oxobutan-2-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one (CID 132524784) is 3-(4-diazo-3-oxobutan-2-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-(4-diazo-3-oxobutan-2-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 3-(4-diazo-3-oxobutan-2-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one is COc1ccc(CN2C(=O)c3ccccc3C2C(C)C(=O)C=[N+]=[N-])cc1.
What is the InChIKey of 3-(4-diazo-3-oxobutan-2-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is SRFUPAZMZRSNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-13(18(24)11-22-21)19-16-5-3-4-6-17(16)20(25)23(19)12-14-7-9-15(26-2)10-8-14/h3-11,13,19H,12H2,1-2H3.
What are the key properties of 3-(4-diazo-3-oxobutan-2-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
3-(4-diazo-3-oxobutan-2-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 349.39 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-diazo-3-oxobutan-2-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 132524784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).