3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-prop-2-enylbenzamide

C18H19N3O3 — CID 51095298

IUPAC3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cccc(N2NC(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C18H19N3O3/c1-2-10-19-16(22)12-6-5-7-13(11-12)21-18(24)15-9-4-3-8-14(15)17(23)20-21/h2-7,11,14-15H,1,8-10H2,(H,19,22)(H,20,23)
InChIKeyQFQBWPCONWMVNA-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.56
Rot. Bonds4

About 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-prop-2-enylbenzamide

3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-prop-2-enylbenzamide (PubChem CID 51095298) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-prop-2-enylbenzamide
PubChem CID51095298
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cccc(N2NC(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C18H19N3O3/c1-2-10-19-16(22)12-6-5-7-13(11-12)21-18(24)15-9-4-3-8-14(15)17(23)20-21/h2-7,11,14-15H,1,8-10H2,(H,19,22)(H,20,23)
InChIKeyQFQBWPCONWMVNA-UHFFFAOYSA-N
XLogP1.56
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-prop-2-enylbenzamide?
The IUPAC name of 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-prop-2-enylbenzamide (CID 51095298) is 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-prop-2-enylbenzamide.
What is the SMILES notation for 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-prop-2-enylbenzamide?
The canonical SMILES for 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-prop-2-enylbenzamide is C=CCNC(=O)c1cccc(N2NC(=O)C3CC=CCC3C2=O)c1.
What is the InChIKey of 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-prop-2-enylbenzamide?
The InChIKey is QFQBWPCONWMVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-2-10-19-16(22)12-6-5-7-13(11-12)21-18(24)15-9-4-3-8-14(15)17(23)20-21/h2-7,11,14-15H,1,8-10H2,(H,19,22)(H,20,23).
What are the key properties of 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-prop-2-enylbenzamide?
3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-prop-2-enylbenzamide has a molecular weight of 325.37 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 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-prop-2-enylbenzamide is sourced from PubChem (CID 51095298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).