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

C22H21ClN2O3 — CID 70004066

IUPAC(4aR,8aS)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(c3ccc(Cl)cc3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OC
InChIInChI=1S/C22H21ClN2O3/c1-27-19-12-7-14(13-20(19)28-2)21-17-5-3-4-6-18(17)22(26)25(24-21)16-10-8-15(23)9-11-16/h3-4,7-13,17-18H,5-6H2,1-2H3/t17-,18+/m1/s1
InChIKeyFSENKRWAYSGTNI-MSOLQXFVSA-N
MW396.87 g/mol
LogP4.69
Rot. Bonds4

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

(4aR,8aS)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 70004066) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is (4aR,8aS)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aR,8aS)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID70004066
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Name(4aR,8aS)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(c3ccc(Cl)cc3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OC
InChIInChI=1S/C22H21ClN2O3/c1-27-19-12-7-14(13-20(19)28-2)21-17-5-3-4-6-18(17)22(26)25(24-21)16-10-8-15(23)9-11-16/h3-4,7-13,17-18H,5-6H2,1-2H3/t17-,18+/m1/s1
InChIKeyFSENKRWAYSGTNI-MSOLQXFVSA-N
XLogP4.69
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 54.69
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,8aS)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of (4aR,8aS)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 70004066) is (4aR,8aS)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for (4aR,8aS)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for (4aR,8aS)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(c3ccc(Cl)cc3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OC.
What is the InChIKey of (4aR,8aS)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is FSENKRWAYSGTNI-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-27-19-12-7-14(13-20(19)28-2)21-17-5-3-4-6-18(17)22(26)25(24-21)16-10-8-15(23)9-11-16/h3-4,7-13,17-18H,5-6H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of (4aR,8aS)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
(4aR,8aS)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 396.87 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 70004066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).