(4aS,8aR)-2-[[4-(bromomethyl)phenyl]methyl]-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one

C28H31BrN2O3 — CID 68921229

About (4aS,8aR)-2-[[4-(bromomethyl)phenyl]methyl]-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one

(4aS,8aR)-2-[[4-(bromomethyl)phenyl]methyl]-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 68921229) has the molecular formula C28H31BrN2O3 and a molecular weight of 523.47 g/mol. Its IUPAC name is (4aS,8aR)-2-[[4-(bromomethyl)phenyl]methyl]-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

• Compound Name: (4aS,8aR)-2-[[4-(bromomethyl)phenyl]methyl]-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
• PubChem CID: 68921229
• Molecular Formula: C28H31BrN2O3
• Molecular Weight: 523.47 g/mol
• Exact Mass: 522.15
• IUPAC Name: (4aS,8aR)-2-[[4-(bromomethyl)phenyl]methyl]-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
• SMILES: COc1ccc(C2=NN(Cc3ccc(CBr)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC1CCCC1
• InChI: InChI=1S/C28H31BrN2O3/c1-33-25-15-14-21(16-26(25)34-22-6-2-3-7-22)27-23-8-4-5-9-24(23)28(32)31(30-27)18-20-12-10-19(17-29)11-13-20/h4-5,10-16,22-24H,2-3,6-9,17-18H2,1H3/t23-,24+/m0/s1
• InChIKey: QFIZJHOVPNKSFY-BJKOFHAPSA-N
• XLogP: 6.24
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.47
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-[[4-(bromomethyl)phenyl]methyl]-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?

The IUPAC name of (4aS,8aR)-2-[[4-(bromomethyl)phenyl]methyl]-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 68921229) is (4aS,8aR)-2-[[4-(bromomethyl)phenyl]methyl]-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.

What is the SMILES notation for (4aS,8aR)-2-[[4-(bromomethyl)phenyl]methyl]-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?

The canonical SMILES for (4aS,8aR)-2-[[4-(bromomethyl)phenyl]methyl]-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(Cc3ccc(CBr)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC1CCCC1.

What is the InChIKey of (4aS,8aR)-2-[[4-(bromomethyl)phenyl]methyl]-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?

The InChIKey is QFIZJHOVPNKSFY-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H31BrN2O3/c1-33-25-15-14-21(16-26(25)34-22-6-2-3-7-22)27-23-8-4-5-9-24(23)28(32)31(30-27)18-20-12-10-19(17-29)11-13-20/h4-5,10-16,22-24H,2-3,6-9,17-18H2,1H3/t23-,24+/m0/s1.

What are the key properties of (4aS,8aR)-2-[[4-(bromomethyl)phenyl]methyl]-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?

(4aS,8aR)-2-[[4-(bromomethyl)phenyl]methyl]-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 523.47 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8aR)-2-[[4-(bromomethyl)phenyl]methyl]-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 68921229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).