7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

C22H19FN4O2 — CID 134414133

IUPAC7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC(N2Cc3ccc(-c4c(C)ccc5[nH]ncc45)c(F)c3C2=O)C1
InChIInChI=1S/C22H19FN4O2/c1-3-18(28)26-10-14(11-26)27-9-13-5-6-15(21(23)20(13)22(27)29)19-12(2)4-7-17-16(19)8-24-25-17/h3-8,14H,1,9-11H2,2H3,(H,24,25)
InChIKeyLJQBMVFDPNLLAW-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.03
Rot. Bonds3

About 7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (PubChem CID 134414133) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
PubChem CID134414133
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Name7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC(N2Cc3ccc(-c4c(C)ccc5[nH]ncc45)c(F)c3C2=O)C1
InChIInChI=1S/C22H19FN4O2/c1-3-18(28)26-10-14(11-26)27-9-13-5-6-15(21(23)20(13)22(27)29)19-12(2)4-7-17-16(19)8-24-25-17/h3-8,14H,1,9-11H2,2H3,(H,24,25)
InChIKeyLJQBMVFDPNLLAW-UHFFFAOYSA-N
XLogP3.03
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (CID 134414133) is 7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is C=CC(=O)N1CC(N2Cc3ccc(-c4c(C)ccc5[nH]ncc45)c(F)c3C2=O)C1.
What is the InChIKey of 7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The InChIKey is LJQBMVFDPNLLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2/c1-3-18(28)26-10-14(11-26)27-9-13-5-6-15(21(23)20(13)22(27)29)19-12(2)4-7-17-16(19)8-24-25-17/h3-8,14H,1,9-11H2,2H3,(H,24,25).
What are the key properties of 7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one has a molecular weight of 390.42 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 134414133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).