cyclohexyl N-[11-(2-propan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

C26H32N2O4 — CID 130314367

IUPACcyclohexyl N-[11-(2-propan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCC(C)OCC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC3CCCCC3)cc21
InChIInChI=1S/C26H32N2O4/c1-18(2)31-17-25(29)28-23-11-7-6-8-19(23)12-13-20-14-15-21(16-24(20)28)27-26(30)32-22-9-4-3-5-10-22/h6-8,11,14-16,18,22H,3-5,9-10,12-13,17H2,1-2H3,(H,27,30)
InChIKeyOLQJHTPQYKJIQD-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.76
Rot. Bonds5

About cyclohexyl N-[11-(2-propan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

cyclohexyl N-[11-(2-propan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (PubChem CID 130314367) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is cyclohexyl N-[11-(2-propan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.

Molecular Properties

Compound Namecyclohexyl N-[11-(2-propan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
PubChem CID130314367
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Namecyclohexyl N-[11-(2-propan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCC(C)OCC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC3CCCCC3)cc21
InChIInChI=1S/C26H32N2O4/c1-18(2)31-17-25(29)28-23-11-7-6-8-19(23)12-13-20-14-15-21(16-24(20)28)27-26(30)32-22-9-4-3-5-10-22/h6-8,11,14-16,18,22H,3-5,9-10,12-13,17H2,1-2H3,(H,27,30)
InChIKeyOLQJHTPQYKJIQD-UHFFFAOYSA-N
XLogP5.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl N-[11-(2-propan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The IUPAC name of cyclohexyl N-[11-(2-propan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (CID 130314367) is cyclohexyl N-[11-(2-propan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.
What is the SMILES notation for cyclohexyl N-[11-(2-propan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The canonical SMILES for cyclohexyl N-[11-(2-propan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is CC(C)OCC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC3CCCCC3)cc21.
What is the InChIKey of cyclohexyl N-[11-(2-propan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The InChIKey is OLQJHTPQYKJIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-18(2)31-17-25(29)28-23-11-7-6-8-19(23)12-13-20-14-15-21(16-24(20)28)27-26(30)32-22-9-4-3-5-10-22/h6-8,11,14-16,18,22H,3-5,9-10,12-13,17H2,1-2H3,(H,27,30).
What are the key properties of cyclohexyl N-[11-(2-propan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
cyclohexyl N-[11-(2-propan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate has a molecular weight of 436.55 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl N-[11-(2-propan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is sourced from PubChem (CID 130314367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).