6-(1H-benzimidazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

C21H18N4O2 — CID 134413750

IUPAC6-(1H-benzimidazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC(N2Cc3ccc(-c4cccc5[nH]cnc45)cc3C2=O)C1
InChIInChI=1S/C21H18N4O2/c1-2-19(26)24-10-15(11-24)25-9-14-7-6-13(8-17(14)21(25)27)16-4-3-5-18-20(16)23-12-22-18/h2-8,12,15H,1,9-11H2,(H,22,23)
InChIKeySEAOVJKHHIVTGF-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.58
Rot. Bonds3

About 6-(1H-benzimidazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

6-(1H-benzimidazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (PubChem CID 134413750) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 6-(1H-benzimidazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(1H-benzimidazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
PubChem CID134413750
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name6-(1H-benzimidazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC(N2Cc3ccc(-c4cccc5[nH]cnc45)cc3C2=O)C1
InChIInChI=1S/C21H18N4O2/c1-2-19(26)24-10-15(11-24)25-9-14-7-6-13(8-17(14)21(25)27)16-4-3-5-18-20(16)23-12-22-18/h2-8,12,15H,1,9-11H2,(H,22,23)
InChIKeySEAOVJKHHIVTGF-UHFFFAOYSA-N
XLogP2.58
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134492569
6-naphthalen-1-yl-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134492515
6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134492528
6-(3-amino-5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134414119
3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide
CID 134492508
3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-pyrrolidin-3-yl-1H-isoindole-5-carboxamide
CID 134413591
6-(3-aminopiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134413589
6-(3-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;bis(6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one);2-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide
CID 161141213
6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroisoquinolin-3-one;5-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylpiperidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 159417797
7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134414133
6-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylpiperidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;7-[(5-methyl-1H-benzimidazol-4-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;7-[(5-methyl-1H-indazol-4-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[(6-methyl-1H-indazol-7-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;7-[(5-methyl-1H-indazol-4-yl)amino]-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 162183342
6-(5-amino-1H-pyrazol-4-yl)-2-cyclopropyl-3H-isoindol-1-one
CID 117388985

Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 6-(1H-benzimidazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (CID 134413750) is 6-(1H-benzimidazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 6-(1H-benzimidazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 6-(1H-benzimidazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is C=CC(=O)N1CC(N2Cc3ccc(-c4cccc5[nH]cnc45)cc3C2=O)C1.
What is the InChIKey of 6-(1H-benzimidazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The InChIKey is SEAOVJKHHIVTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-2-19(26)24-10-15(11-24)25-9-14-7-6-13(8-17(14)21(25)27)16-4-3-5-18-20(16)23-12-22-18/h2-8,12,15H,1,9-11H2,(H,22,23).
What are the key properties of 6-(1H-benzimidazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
6-(1H-benzimidazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one has a molecular weight of 358.40 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-benzimidazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 134413750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).