1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one

C23H20N4O — CID 135271257

IUPAC1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2ccc3cc(-c4c(C)ccc5[nH]ncc45)ncc3c2)C1
InChIInChI=1S/C23H20N4O/c1-3-22(28)27-12-18(13-27)15-5-6-16-9-21(24-10-17(16)8-15)23-14(2)4-7-20-19(23)11-25-26-20/h3-11,18H,1,12-13H2,2H3,(H,25,26)
InChIKeyVBZFLMHJMOVMPN-UHFFFAOYSA-N
MW368.44 g/mol
LogP4.20
Rot. Bonds3

About 1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 135271257) has the molecular formula C23H20N4O and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID135271257
Molecular FormulaC23H20N4O
Molecular Weight368.44 g/mol
Exact Mass368.16
IUPAC Name1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2ccc3cc(-c4c(C)ccc5[nH]ncc45)ncc3c2)C1
InChIInChI=1S/C23H20N4O/c1-3-22(28)27-12-18(13-27)15-5-6-16-9-21(24-10-17(16)8-15)23-14(2)4-7-20-19(23)11-25-26-20/h3-11,18H,1,12-13H2,2H3,(H,25,26)
InChIKeyVBZFLMHJMOVMPN-UHFFFAOYSA-N
XLogP4.20
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.20
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 1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one (CID 135271257) is 1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(c2ccc3cc(-c4c(C)ccc5[nH]ncc45)ncc3c2)C1.
What is the InChIKey of 1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is VBZFLMHJMOVMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O/c1-3-22(28)27-12-18(13-27)15-5-6-16-9-21(24-10-17(16)8-15)23-14(2)4-7-20-19(23)11-25-26-20/h3-11,18H,1,12-13H2,2H3,(H,25,26).
What are the key properties of 1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 368.44 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135271257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).