3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one

C22H21N5O2 — CID 135271253

IUPAC3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one
SMILESC=CC(=O)N1CC(c2ccc3c(c2)NC(=O)N(c2c(C)ccc4[nH]ncc24)C3)C1
InChIInChI=1S/C22H21N5O2/c1-3-20(28)26-10-16(11-26)14-5-6-15-12-27(22(29)24-19(15)8-14)21-13(2)4-7-18-17(21)9-23-25-18/h3-9,16H,1,10-12H2,2H3,(H,23,25)(H,24,29)
InChIKeyGINIQGONBPQWQR-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.54
Rot. Bonds3

About 3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one

3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one (PubChem CID 135271253) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one
PubChem CID135271253
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one
SMILESC=CC(=O)N1CC(c2ccc3c(c2)NC(=O)N(c2c(C)ccc4[nH]ncc24)C3)C1
InChIInChI=1S/C22H21N5O2/c1-3-20(28)26-10-16(11-26)14-5-6-15-12-27(22(29)24-19(15)8-14)21-13(2)4-7-18-17(21)9-23-25-18/h3-9,16H,1,10-12H2,2H3,(H,23,25)(H,24,29)
InChIKeyGINIQGONBPQWQR-UHFFFAOYSA-N
XLogP3.54
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
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 3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one (CID 135271253) is 3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one is C=CC(=O)N1CC(c2ccc3c(c2)NC(=O)N(c2c(C)ccc4[nH]ncc24)C3)C1.
What is the InChIKey of 3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one?
The InChIKey is GINIQGONBPQWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-3-20(28)26-10-16(11-26)14-5-6-15-12-27(22(29)24-19(15)8-14)21-13(2)4-7-18-17(21)9-23-25-18/h3-9,16H,1,10-12H2,2H3,(H,23,25)(H,24,29).
What are the key properties of 3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one?
3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one has a molecular weight of 387.44 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 135271253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).