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

C25H21N3O3 — CID 60596178

IUPAC3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-naphthalen-1-ylbenzamide
SMILESO=C(Nc1cccc2ccccc12)c1cccc(N2NC(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C25H21N3O3/c29-23(26-22-14-6-8-16-7-1-2-11-19(16)22)17-9-5-10-18(15-17)28-25(31)21-13-4-3-12-20(21)24(30)27-28/h1-11,14-15,20-21H,12-13H2,(H,26,29)(H,27,30)
InChIKeyLPNDDZRVKQJTSK-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.05
Rot. Bonds3

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

3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-naphthalen-1-ylbenzamide (PubChem CID 60596178) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-naphthalen-1-ylbenzamide.

Molecular Properties

Compound Name3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-naphthalen-1-ylbenzamide
PubChem CID60596178
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-naphthalen-1-ylbenzamide
SMILESO=C(Nc1cccc2ccccc12)c1cccc(N2NC(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C25H21N3O3/c29-23(26-22-14-6-8-16-7-1-2-11-19(16)22)17-9-5-10-18(15-17)28-25(31)21-13-4-3-12-20(21)24(30)27-28/h1-11,14-15,20-21H,12-13H2,(H,26,29)(H,27,30)
InChIKeyLPNDDZRVKQJTSK-UHFFFAOYSA-N
XLogP4.05
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.05
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-naphthalen-1-ylbenzamide?
The IUPAC name of 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-naphthalen-1-ylbenzamide (CID 60596178) is 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-naphthalen-1-ylbenzamide.
What is the SMILES notation for 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-naphthalen-1-ylbenzamide?
The canonical SMILES for 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-naphthalen-1-ylbenzamide is O=C(Nc1cccc2ccccc12)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-naphthalen-1-ylbenzamide?
The InChIKey is LPNDDZRVKQJTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c29-23(26-22-14-6-8-16-7-1-2-11-19(16)22)17-9-5-10-18(15-17)28-25(31)21-13-4-3-12-20(21)24(30)27-28/h1-11,14-15,20-21H,12-13H2,(H,26,29)(H,27,30).
What are the key properties of 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-naphthalen-1-ylbenzamide?
3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-naphthalen-1-ylbenzamide has a molecular weight of 411.46 g/mol, XLogP of 4.05, 3 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-naphthalen-1-ylbenzamide is sourced from PubChem (CID 60596178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).