4-fluoro-7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

C24H20FN3O3 — CID 134413803

IUPAC4-fluoro-7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC(N2Cc3c(F)ccc(Nc4cc(O)cc5ccccc45)c3C2=O)C1
InChIInChI=1S/C24H20FN3O3/c1-2-22(30)27-11-15(12-27)28-13-18-19(25)7-8-20(23(18)24(28)31)26-21-10-16(29)9-14-5-3-4-6-17(14)21/h2-10,15,26,29H,1,11-13H2
InChIKeyVQDWGHVJCXNKQM-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.78
Rot. Bonds4

About 4-fluoro-7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

4-fluoro-7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (PubChem CID 134413803) has the molecular formula C24H20FN3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is 4-fluoro-7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-fluoro-7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
PubChem CID134413803
Molecular FormulaC24H20FN3O3
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Name4-fluoro-7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC(N2Cc3c(F)ccc(Nc4cc(O)cc5ccccc45)c3C2=O)C1
InChIInChI=1S/C24H20FN3O3/c1-2-22(30)27-11-15(12-27)28-13-18-19(25)7-8-20(23(18)24(28)31)26-21-10-16(29)9-14-5-3-4-6-17(14)21/h2-10,15,26,29H,1,11-13H2
InChIKeyVQDWGHVJCXNKQM-UHFFFAOYSA-N
XLogP3.78
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylpiperidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 134413094
6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134492528
6-naphthalen-1-yl-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134492515
5-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-1H-indazol-3-one
CID 134413106
5-(3-hydroxynaphthalen-1-yl)-1-(1-prop-2-enoylazetidin-3-yl)indole-4-carboxamide
CID 135280471
1-[3-[[4-(3-hydroxynaphthalen-1-yl)-1,6-naphthyridin-8-yl]amino]azetidin-1-yl]prop-2-en-1-one
CID 135279102
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
1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one
CID 135271248
2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)benzenecarbothioamide
CID 167076127
3-hydroxy-2-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]naphthalene-1-carbaldehyde
CID 155208711
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-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione
CID 166816496

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 4-fluoro-7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (CID 134413803) is 4-fluoro-7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 4-fluoro-7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 4-fluoro-7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is C=CC(=O)N1CC(N2Cc3c(F)ccc(Nc4cc(O)cc5ccccc45)c3C2=O)C1.
What is the InChIKey of 4-fluoro-7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The InChIKey is VQDWGHVJCXNKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3/c1-2-22(30)27-11-15(12-27)28-13-18-19(25)7-8-20(23(18)24(28)31)26-21-10-16(29)9-14-5-3-4-6-17(14)21/h2-10,15,26,29H,1,11-13H2.
What are the key properties of 4-fluoro-7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
4-fluoro-7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one has a molecular weight of 417.44 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 134413803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).