(4aS,8aR)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one

C16H18N2O3 — CID 11044358

IUPAC(4aS,8aR)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
SMILESCOc1ccc(C2=NNC(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIInChI=1S/C16H18N2O3/c1-20-13-8-7-10(9-14(13)21-2)15-11-5-3-4-6-12(11)16(19)18-17-15/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,18,19)/t11-,12+/m0/s1
InChIKeyMRBFFQVXMIGKST-NWDGAFQWSA-N
MW286.33 g/mol
LogP2.12
Rot. Bonds3

About (4aS,8aR)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one

(4aS,8aR)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one (PubChem CID 11044358) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (4aS,8aR)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
PubChem CID11044358
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(4aS,8aR)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
SMILESCOc1ccc(C2=NNC(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIInChI=1S/C16H18N2O3/c1-20-13-8-7-10(9-14(13)21-2)15-11-5-3-4-6-12(11)16(19)18-17-15/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,18,19)/t11-,12+/m0/s1
InChIKeyMRBFFQVXMIGKST-NWDGAFQWSA-N
XLogP2.12
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
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 (4aS,8aR)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one (CID 11044358) is (4aS,8aR)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one is COc1ccc(C2=NNC(=O)[C@@H]3CC=CC[C@H]23)cc1OC.
What is the InChIKey of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
The InChIKey is MRBFFQVXMIGKST-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-20-13-8-7-10(9-14(13)21-2)15-11-5-3-4-6-12(11)16(19)18-17-15/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,18,19)/t11-,12+/m0/s1.
What are the key properties of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one has a molecular weight of 286.33 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 11044358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).