(4aR,8aR)-4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one

C22H22N2O3 — CID 11068454

IUPAC(4aR,8aR)-4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(c3ccccc3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1OC
InChIInChI=1S/C22H22N2O3/c1-26-19-13-12-15(14-20(19)27-2)21-17-10-6-7-11-18(17)22(25)24(23-21)16-8-4-3-5-9-16/h3-9,12-14,17-18H,10-11H2,1-2H3/t17-,18-/m1/s1
InChIKeySEWBUIWTHYNBNC-QZTJIDSGSA-N
MW362.43 g/mol
LogP4.04
Rot. Bonds4

About (4aR,8aR)-4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one

(4aR,8aR)-4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 11068454) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (4aR,8aR)-4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aR,8aR)-4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID11068454
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(4aR,8aR)-4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(c3ccccc3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1OC
InChIInChI=1S/C22H22N2O3/c1-26-19-13-12-15(14-20(19)27-2)21-17-10-6-7-11-18(17)22(25)24(23-21)16-8-4-3-5-9-16/h3-9,12-14,17-18H,10-11H2,1-2H3/t17-,18-/m1/s1
InChIKeySEWBUIWTHYNBNC-QZTJIDSGSA-N
XLogP4.04
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,8aR)-4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of (4aR,8aR)-4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 11068454) is (4aR,8aR)-4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for (4aR,8aR)-4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for (4aR,8aR)-4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(c3ccccc3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1OC.
What is the InChIKey of (4aR,8aR)-4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is SEWBUIWTHYNBNC-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-26-19-13-12-15(14-20(19)27-2)21-17-10-6-7-11-18(17)22(25)24(23-21)16-8-4-3-5-9-16/h3-9,12-14,17-18H,10-11H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of (4aR,8aR)-4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
(4aR,8aR)-4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 362.43 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 11068454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).