2-[7-(5-methyl-1H-indazol-4-yl)-2-oxo-3-(1-prop-2-enoylazetidin-3-yl)-4H-quinazolin-1-yl]acetamide

C24H24N6O3 — CID 134413594

IUPAC2-[7-(5-methyl-1H-indazol-4-yl)-2-oxo-3-(1-prop-2-enoylazetidin-3-yl)-4H-quinazolin-1-yl]acetamide
SMILESC=CC(=O)N1CC(N2Cc3ccc(-c4c(C)ccc5[nH]ncc45)cc3N(CC(N)=O)C2=O)C1
InChIInChI=1S/C24H24N6O3/c1-3-22(32)28-11-17(12-28)29-10-16-6-5-15(8-20(16)30(24(29)33)13-21(25)31)23-14(2)4-7-19-18(23)9-26-27-19/h3-9,17H,1,10-13H2,2H3,(H2,25,31)(H,26,27)
InChIKeyVPUSRLXMPMJOMD-UHFFFAOYSA-N
MW444.50 g/mol
LogP2.16
Rot. Bonds5

About 2-[7-(5-methyl-1H-indazol-4-yl)-2-oxo-3-(1-prop-2-enoylazetidin-3-yl)-4H-quinazolin-1-yl]acetamide

2-[7-(5-methyl-1H-indazol-4-yl)-2-oxo-3-(1-prop-2-enoylazetidin-3-yl)-4H-quinazolin-1-yl]acetamide (PubChem CID 134413594) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is 2-[7-(5-methyl-1H-indazol-4-yl)-2-oxo-3-(1-prop-2-enoylazetidin-3-yl)-4H-quinazolin-1-yl]acetamide.

Molecular Properties

Compound Name2-[7-(5-methyl-1H-indazol-4-yl)-2-oxo-3-(1-prop-2-enoylazetidin-3-yl)-4H-quinazolin-1-yl]acetamide
PubChem CID134413594
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name2-[7-(5-methyl-1H-indazol-4-yl)-2-oxo-3-(1-prop-2-enoylazetidin-3-yl)-4H-quinazolin-1-yl]acetamide
SMILESC=CC(=O)N1CC(N2Cc3ccc(-c4c(C)ccc5[nH]ncc45)cc3N(CC(N)=O)C2=O)C1
InChIInChI=1S/C24H24N6O3/c1-3-22(32)28-11-17(12-28)29-10-16-6-5-15(8-20(16)30(24(29)33)13-21(25)31)23-14(2)4-7-19-18(23)9-26-27-19/h3-9,17H,1,10-13H2,2H3,(H2,25,31)(H,26,27)
InChIKeyVPUSRLXMPMJOMD-UHFFFAOYSA-N
XLogP2.16
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.16
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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Frequently Asked Questions

What is the IUPAC name of 2-[7-(5-methyl-1H-indazol-4-yl)-2-oxo-3-(1-prop-2-enoylazetidin-3-yl)-4H-quinazolin-1-yl]acetamide?
The IUPAC name of 2-[7-(5-methyl-1H-indazol-4-yl)-2-oxo-3-(1-prop-2-enoylazetidin-3-yl)-4H-quinazolin-1-yl]acetamide (CID 134413594) is 2-[7-(5-methyl-1H-indazol-4-yl)-2-oxo-3-(1-prop-2-enoylazetidin-3-yl)-4H-quinazolin-1-yl]acetamide.
What is the SMILES notation for 2-[7-(5-methyl-1H-indazol-4-yl)-2-oxo-3-(1-prop-2-enoylazetidin-3-yl)-4H-quinazolin-1-yl]acetamide?
The canonical SMILES for 2-[7-(5-methyl-1H-indazol-4-yl)-2-oxo-3-(1-prop-2-enoylazetidin-3-yl)-4H-quinazolin-1-yl]acetamide is C=CC(=O)N1CC(N2Cc3ccc(-c4c(C)ccc5[nH]ncc45)cc3N(CC(N)=O)C2=O)C1.
What is the InChIKey of 2-[7-(5-methyl-1H-indazol-4-yl)-2-oxo-3-(1-prop-2-enoylazetidin-3-yl)-4H-quinazolin-1-yl]acetamide?
The InChIKey is VPUSRLXMPMJOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-3-22(32)28-11-17(12-28)29-10-16-6-5-15(8-20(16)30(24(29)33)13-21(25)31)23-14(2)4-7-19-18(23)9-26-27-19/h3-9,17H,1,10-13H2,2H3,(H2,25,31)(H,26,27).
What are the key properties of 2-[7-(5-methyl-1H-indazol-4-yl)-2-oxo-3-(1-prop-2-enoylazetidin-3-yl)-4H-quinazolin-1-yl]acetamide?
2-[7-(5-methyl-1H-indazol-4-yl)-2-oxo-3-(1-prop-2-enoylazetidin-3-yl)-4H-quinazolin-1-yl]acetamide has a molecular weight of 444.50 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(5-methyl-1H-indazol-4-yl)-2-oxo-3-(1-prop-2-enoylazetidin-3-yl)-4H-quinazolin-1-yl]acetamide is sourced from PubChem (CID 134413594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).