[13-cyclohexyl-3-methoxy-6-(1,3-oxazol-2-yl)-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate

C28H26N2O5 — CID 68613670

About [13-cyclohexyl-3-methoxy-6-(1,3-oxazol-2-yl)-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate

[13-cyclohexyl-3-methoxy-6-(1,3-oxazol-2-yl)-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate (PubChem CID 68613670) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is [13-cyclohexyl-3-methoxy-6-(1,3-oxazol-2-yl)-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [13-cyclohexyl-3-methoxy-6-(1,3-oxazol-2-yl)-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate
• PubChem CID: 68613670
• Molecular Formula: C28H26N2O5
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.18
• IUPAC Name: [13-cyclohexyl-3-methoxy-6-(1,3-oxazol-2-yl)-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate
• SMILES: COc1ccc2c(c1)C=C(c1ncco1)Cn1c-2c(C2CCCCC2)c2ccc(OC(=O)O)cc21
• InChI: InChI=1S/C28H26N2O5/c1-33-20-7-9-22-18(14-20)13-19(27-29-11-12-34-27)16-30-24-15-21(35-28(31)32)8-10-23(24)25(26(22)30)17-5-3-2-4-6-17/h7-15,17H,2-6,16H2,1H3,(H,31,32)
• InChIKey: IPAMEOITGJLPFC-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [13-cyclohexyl-3-methoxy-6-(1,3-oxazol-2-yl)-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate?

The IUPAC name of [13-cyclohexyl-3-methoxy-6-(1,3-oxazol-2-yl)-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate (CID 68613670) is [13-cyclohexyl-3-methoxy-6-(1,3-oxazol-2-yl)-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate.

What is the SMILES notation for [13-cyclohexyl-3-methoxy-6-(1,3-oxazol-2-yl)-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate?

The canonical SMILES for [13-cyclohexyl-3-methoxy-6-(1,3-oxazol-2-yl)-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate is COc1ccc2c(c1)C=C(c1ncco1)Cn1c-2c(C2CCCCC2)c2ccc(OC(=O)O)cc21.

What is the InChIKey of [13-cyclohexyl-3-methoxy-6-(1,3-oxazol-2-yl)-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate?

The InChIKey is IPAMEOITGJLPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-33-20-7-9-22-18(14-20)13-19(27-29-11-12-34-27)16-30-24-15-21(35-28(31)32)8-10-23(24)25(26(22)30)17-5-3-2-4-6-17/h7-15,17H,2-6,16H2,1H3,(H,31,32).

What are the key properties of [13-cyclohexyl-3-methoxy-6-(1,3-oxazol-2-yl)-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate?

[13-cyclohexyl-3-methoxy-6-(1,3-oxazol-2-yl)-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate has a molecular weight of 470.53 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [13-cyclohexyl-3-methoxy-6-(1,3-oxazol-2-yl)-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate is sourced from PubChem (CID 68613670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).