(4aR,5S,8aS)-5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione

C16H18N2O2 — CID 11880345

IUPAC(4aR,5S,8aS)-5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione
SMILESCC1=C[C@H](C)[C@H]2C(=O)N(c3ccccc3)NC(=O)[C@H]2C1
InChIInChI=1S/C16H18N2O2/c1-10-8-11(2)14-13(9-10)15(19)17-18(16(14)20)12-6-4-3-5-7-12/h3-8,11,13-14H,9H2,1-2H3,(H,17,19)/t11-,13-,14+/m0/s1
InChIKeyKAEGOZXQAOCNHK-FPMFFAJLSA-N
MW270.33 g/mol
LogP2.28
Rot. Bonds1

About (4aR,5S,8aS)-5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione

(4aR,5S,8aS)-5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione (PubChem CID 11880345) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (4aR,5S,8aS)-5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name(4aR,5S,8aS)-5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione
PubChem CID11880345
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(4aR,5S,8aS)-5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione
SMILESCC1=C[C@H](C)[C@H]2C(=O)N(c3ccccc3)NC(=O)[C@H]2C1
InChIInChI=1S/C16H18N2O2/c1-10-8-11(2)14-13(9-10)15(19)17-18(16(14)20)12-6-4-3-5-7-12/h3-8,11,13-14H,9H2,1-2H3,(H,17,19)/t11-,13-,14+/m0/s1
InChIKeyKAEGOZXQAOCNHK-FPMFFAJLSA-N
XLogP2.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,5S,8aS)-5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione with MolForge

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Related Compounds

(3aR,4R,7aS)-4,6-dimethyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 927731
(3aS,4S,7aS)-4,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6982377
(2R,7R)-4-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaene-3,6-dione
CID 1349558
4-phenyl-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
CID 604683
(2S)-2-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-phenylpropanoic acid
CID 932993
4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione
CID 3841543
(1R,2R,7R,8S)-4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione
CID 7390558
(4aS,10aS)-6,6-dimethyl-2-phenyl-3,4a,5,7,8,9,10,10a-octahydrobenzo[g]phthalazine-1,4-dione
CID 6934414
4-cyclohexyl-1-phenylpyrazolidine-3,5-dione
CID 3041629
(3aS,4S,7aS)-4,6-dimethyl-2-[(1-methylpyridin-1-ium-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6952607
4-butyl-1-phenylpyrazolidine-3,5-dione;copper
CID 154984150
3-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-trimethylazanium
CID 927436

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,8aS)-5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione?
The IUPAC name of (4aR,5S,8aS)-5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione (CID 11880345) is (4aR,5S,8aS)-5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione.
What is the SMILES notation for (4aR,5S,8aS)-5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione?
The canonical SMILES for (4aR,5S,8aS)-5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione is CC1=C[C@H](C)[C@H]2C(=O)N(c3ccccc3)NC(=O)[C@H]2C1.
What is the InChIKey of (4aR,5S,8aS)-5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione?
The InChIKey is KAEGOZXQAOCNHK-FPMFFAJLSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-10-8-11(2)14-13(9-10)15(19)17-18(16(14)20)12-6-4-3-5-7-12/h3-8,11,13-14H,9H2,1-2H3,(H,17,19)/t11-,13-,14+/m0/s1.
What are the key properties of (4aR,5S,8aS)-5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione?
(4aR,5S,8aS)-5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione has a molecular weight of 270.33 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,8aS)-5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione is sourced from PubChem (CID 11880345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).