(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

C23H23IN2O3 — CID 68916488

IUPAC(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(Cc3ccc(I)cc3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OC
InChIInChI=1S/C23H23IN2O3/c1-28-20-12-9-16(13-21(20)29-2)22-18-5-3-4-6-19(18)23(27)26(25-22)14-15-7-10-17(24)11-8-15/h3-4,7-13,18-19H,5-6,14H2,1-2H3/t18-,19+/m1/s1
InChIKeyMNQCSVQHWCMOMD-MOPGFXCFSA-N
MW502.35 g/mol
LogP4.64
Rot. Bonds5

About (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 68916488) has the molecular formula C23H23IN2O3 and a molecular weight of 502.35 g/mol. Its IUPAC name is (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID68916488
Molecular FormulaC23H23IN2O3
Molecular Weight502.35 g/mol
Exact Mass502.08
IUPAC Name(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(Cc3ccc(I)cc3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OC
InChIInChI=1S/C23H23IN2O3/c1-28-20-12-9-16(13-21(20)29-2)22-18-5-3-4-6-19(18)23(27)26(25-22)14-15-7-10-17(24)11-8-15/h3-4,7-13,18-19H,5-6,14H2,1-2H3/t18-,19+/m1/s1
InChIKeyMNQCSVQHWCMOMD-MOPGFXCFSA-N
XLogP4.64
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.35
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 68916488) is (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(Cc3ccc(I)cc3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OC.
What is the InChIKey of (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is MNQCSVQHWCMOMD-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H23IN2O3/c1-28-20-12-9-16(13-21(20)29-2)22-18-5-3-4-6-19(18)23(27)26(25-22)14-15-7-10-17(24)11-8-15/h3-4,7-13,18-19H,5-6,14H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 502.35 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 68916488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).