(4-methoxyphenyl) 2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-7-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate

C28H32N2O5 — CID 21051411

About (4-methoxyphenyl) 2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-7-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate

(4-methoxyphenyl) 2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-7-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate (PubChem CID 21051411) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is (4-methoxyphenyl) 2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-7-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl) 2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-7-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate
• PubChem CID: 21051411
• Molecular Formula: C28H32N2O5
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.23
• IUPAC Name: (4-methoxyphenyl) 2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-7-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate
• SMILES: COc1ccc(OC(=O)N2C(C)CC=CCC2c2ccc(OCCc3nc(C)oc3C)cc2)cc1
• InChI: InChI=1S/C28H32N2O5/c1-19-7-5-6-8-27(30(19)28(31)35-25-15-13-23(32-4)14-16-25)22-9-11-24(12-10-22)33-18-17-26-20(2)34-21(3)29-26/h5-6,9-16,19,27H,7-8,17-18H2,1-4H3
• InChIKey: QIZABXKHEAOSTP-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 74.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-7-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate?

The IUPAC name of (4-methoxyphenyl) 2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-7-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate (CID 21051411) is (4-methoxyphenyl) 2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-7-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate.

What is the SMILES notation for (4-methoxyphenyl) 2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-7-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate?

The canonical SMILES for (4-methoxyphenyl) 2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-7-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate is COc1ccc(OC(=O)N2C(C)CC=CCC2c2ccc(OCCc3nc(C)oc3C)cc2)cc1.

What is the InChIKey of (4-methoxyphenyl) 2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-7-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate?

The InChIKey is QIZABXKHEAOSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-19-7-5-6-8-27(30(19)28(31)35-25-15-13-23(32-4)14-16-25)22-9-11-24(12-10-22)33-18-17-26-20(2)34-21(3)29-26/h5-6,9-16,19,27H,7-8,17-18H2,1-4H3.

What are the key properties of (4-methoxyphenyl) 2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-7-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate?

(4-methoxyphenyl) 2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-7-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate has a molecular weight of 476.57 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl) 2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-7-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 21051411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).