(4aS,8aR)-4-(3,4-diethoxyphenyl)-2-(oxan-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one

C23H30N2O4 — CID 20575762

IUPAC(4aS,8aR)-4-(3,4-diethoxyphenyl)-2-(oxan-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCCOc1ccc(C2=NN(C3CCOCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCC
InChIInChI=1S/C23H30N2O4/c1-3-28-20-10-9-16(15-21(20)29-4-2)22-18-7-5-6-8-19(18)23(26)25(24-22)17-11-13-27-14-12-17/h5-6,9-10,15,17-19H,3-4,7-8,11-14H2,1-2H3/t18-,19+/m0/s1
InChIKeyXMKDIZMSFZAGDH-RBUKOAKNSA-N
MW398.50 g/mol
LogP3.79
Rot. Bonds6

About (4aS,8aR)-4-(3,4-diethoxyphenyl)-2-(oxan-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one

(4aS,8aR)-4-(3,4-diethoxyphenyl)-2-(oxan-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 20575762) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is (4aS,8aR)-4-(3,4-diethoxyphenyl)-2-(oxan-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-4-(3,4-diethoxyphenyl)-2-(oxan-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID20575762
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name(4aS,8aR)-4-(3,4-diethoxyphenyl)-2-(oxan-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCCOc1ccc(C2=NN(C3CCOCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCC
InChIInChI=1S/C23H30N2O4/c1-3-28-20-10-9-16(15-21(20)29-4-2)22-18-7-5-6-8-19(18)23(26)25(24-22)17-11-13-27-14-12-17/h5-6,9-10,15,17-19H,3-4,7-8,11-14H2,1-2H3/t18-,19+/m0/s1
InChIKeyXMKDIZMSFZAGDH-RBUKOAKNSA-N
XLogP3.79
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4aS,8aR)-4-(3,4-diethoxyphenyl)-2-(oxan-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of (4aS,8aR)-4-(3,4-diethoxyphenyl)-2-(oxan-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 20575762) is (4aS,8aR)-4-(3,4-diethoxyphenyl)-2-(oxan-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for (4aS,8aR)-4-(3,4-diethoxyphenyl)-2-(oxan-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for (4aS,8aR)-4-(3,4-diethoxyphenyl)-2-(oxan-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one is CCOc1ccc(C2=NN(C3CCOCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCC.
What is the InChIKey of (4aS,8aR)-4-(3,4-diethoxyphenyl)-2-(oxan-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is XMKDIZMSFZAGDH-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-3-28-20-10-9-16(15-21(20)29-4-2)22-18-7-5-6-8-19(18)23(26)25(24-22)17-11-13-27-14-12-17/h5-6,9-10,15,17-19H,3-4,7-8,11-14H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of (4aS,8aR)-4-(3,4-diethoxyphenyl)-2-(oxan-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
(4aS,8aR)-4-(3,4-diethoxyphenyl)-2-(oxan-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 398.50 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-(3,4-diethoxyphenyl)-2-(oxan-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 20575762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).