3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

C20H21N5O4 — CID 75448123

IUPAC3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
SMILESCc1nc(CN(C)C(=O)c2cccc(N3NC(=O)C4CC=CCC4C3=O)c2)no1
InChIInChI=1S/C20H21N5O4/c1-12-21-17(23-29-12)11-24(2)19(27)13-6-5-7-14(10-13)25-20(28)16-9-4-3-8-15(16)18(26)22-25/h3-7,10,15-16H,8-9,11H2,1-2H3,(H,22,26)
InChIKeyBNWIUTRGRGLSIT-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.61
Rot. Bonds4

About 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide (PubChem CID 75448123) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
PubChem CID75448123
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
SMILESCc1nc(CN(C)C(=O)c2cccc(N3NC(=O)C4CC=CCC4C3=O)c2)no1
InChIInChI=1S/C20H21N5O4/c1-12-21-17(23-29-12)11-24(2)19(27)13-6-5-7-14(10-13)25-20(28)16-9-4-3-8-15(16)18(26)22-25/h3-7,10,15-16H,8-9,11H2,1-2H3,(H,22,26)
InChIKeyBNWIUTRGRGLSIT-UHFFFAOYSA-N
XLogP1.61
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide?
The IUPAC name of 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide (CID 75448123) is 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide?
The canonical SMILES for 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide is Cc1nc(CN(C)C(=O)c2cccc(N3NC(=O)C4CC=CCC4C3=O)c2)no1.
What is the InChIKey of 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide?
The InChIKey is BNWIUTRGRGLSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-12-21-17(23-29-12)11-24(2)19(27)13-6-5-7-14(10-13)25-20(28)16-9-4-3-8-15(16)18(26)22-25/h3-7,10,15-16H,8-9,11H2,1-2H3,(H,22,26).
What are the key properties of 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide?
3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide has a molecular weight of 395.42 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide is sourced from PubChem (CID 75448123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).