ethyl N-[11-[2-[(2-methylpropan-2-yl)oxy]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

C23H28N2O4 — CID 127040386

IUPACethyl N-[11-[2-[(2-methylpropan-2-yl)oxy]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)COC(C)(C)C)c1ccccc1CC2
InChIInChI=1S/C23H28N2O4/c1-5-28-22(27)24-18-13-12-17-11-10-16-8-6-7-9-19(16)25(20(17)14-18)21(26)15-29-23(2,3)4/h6-9,12-14H,5,10-11,15H2,1-4H3,(H,24,27)
InChIKeyDVVOUJQONNHELL-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.83
Rot. Bonds4

About ethyl N-[11-[2-[(2-methylpropan-2-yl)oxy]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

ethyl N-[11-[2-[(2-methylpropan-2-yl)oxy]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (PubChem CID 127040386) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl N-[11-[2-[(2-methylpropan-2-yl)oxy]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[11-[2-[(2-methylpropan-2-yl)oxy]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
PubChem CID127040386
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Nameethyl N-[11-[2-[(2-methylpropan-2-yl)oxy]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)COC(C)(C)C)c1ccccc1CC2
InChIInChI=1S/C23H28N2O4/c1-5-28-22(27)24-18-13-12-17-11-10-16-8-6-7-9-19(16)25(20(17)14-18)21(26)15-29-23(2,3)4/h6-9,12-14H,5,10-11,15H2,1-4H3,(H,24,27)
InChIKeyDVVOUJQONNHELL-UHFFFAOYSA-N
XLogP4.83
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[11-[2-[(2-methylpropan-2-yl)oxy]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The IUPAC name of ethyl N-[11-[2-[(2-methylpropan-2-yl)oxy]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (CID 127040386) is ethyl N-[11-[2-[(2-methylpropan-2-yl)oxy]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.
What is the SMILES notation for ethyl N-[11-[2-[(2-methylpropan-2-yl)oxy]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The canonical SMILES for ethyl N-[11-[2-[(2-methylpropan-2-yl)oxy]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is CCOC(=O)Nc1ccc2c(c1)N(C(=O)COC(C)(C)C)c1ccccc1CC2.
What is the InChIKey of ethyl N-[11-[2-[(2-methylpropan-2-yl)oxy]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The InChIKey is DVVOUJQONNHELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-5-28-22(27)24-18-13-12-17-11-10-16-8-6-7-9-19(16)25(20(17)14-18)21(26)15-29-23(2,3)4/h6-9,12-14H,5,10-11,15H2,1-4H3,(H,24,27).
What are the key properties of ethyl N-[11-[2-[(2-methylpropan-2-yl)oxy]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
ethyl N-[11-[2-[(2-methylpropan-2-yl)oxy]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate has a molecular weight of 396.49 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[11-[2-[(2-methylpropan-2-yl)oxy]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is sourced from PubChem (CID 127040386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).