(4aR,8aS)-2,4-diphenyl-4a,5,8,8a-tetrahydrophthalazin-1-one

C20H18N2O — CID 101497153

IUPAC(4aR,8aS)-2,4-diphenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESO=C1[C@H]2CC=CC[C@H]2C(c2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C20H18N2O/c23-20-18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)21-22(20)16-11-5-2-6-12-16/h1-12,17-18H,13-14H2/t17-,18+/m1/s1
InChIKeyLZOKBEGFJXPSKY-MSOLQXFVSA-N
MW302.38 g/mol
LogP4.02
Rot. Bonds2

About (4aR,8aS)-2,4-diphenyl-4a,5,8,8a-tetrahydrophthalazin-1-one

(4aR,8aS)-2,4-diphenyl-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 101497153) has the molecular formula C20H18N2O and a molecular weight of 302.38 g/mol. Its IUPAC name is (4aR,8aS)-2,4-diphenyl-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aR,8aS)-2,4-diphenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID101497153
Molecular FormulaC20H18N2O
Molecular Weight302.38 g/mol
Exact Mass302.14
IUPAC Name(4aR,8aS)-2,4-diphenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESO=C1[C@H]2CC=CC[C@H]2C(c2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C20H18N2O/c23-20-18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)21-22(20)16-11-5-2-6-12-16/h1-12,17-18H,13-14H2/t17-,18+/m1/s1
InChIKeyLZOKBEGFJXPSKY-MSOLQXFVSA-N
XLogP4.02
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4aR,8aS)-2,4-diphenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of (4aR,8aS)-2,4-diphenyl-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 101497153) is (4aR,8aS)-2,4-diphenyl-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for (4aR,8aS)-2,4-diphenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for (4aR,8aS)-2,4-diphenyl-4a,5,8,8a-tetrahydrophthalazin-1-one is O=C1[C@H]2CC=CC[C@H]2C(c2ccccc2)=NN1c1ccccc1.
What is the InChIKey of (4aR,8aS)-2,4-diphenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is LZOKBEGFJXPSKY-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H18N2O/c23-20-18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)21-22(20)16-11-5-2-6-12-16/h1-12,17-18H,13-14H2/t17-,18+/m1/s1.
What are the key properties of (4aR,8aS)-2,4-diphenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
(4aR,8aS)-2,4-diphenyl-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 302.38 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2,4-diphenyl-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 101497153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).