[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl]methyl formate

C17H16N2O3 — CID 121244798

IUPAC[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl]methyl formate
SMILESNC(=O)N1c2ccccc2C[C@H](COC=O)c2ccccc21
InChIInChI=1S/C17H16N2O3/c18-17(21)19-15-7-3-1-5-12(15)9-13(10-22-11-20)14-6-2-4-8-16(14)19/h1-8,11,13H,9-10H2,(H2,18,21)/t13-/m1/s1
InChIKeyNUBHVKKZODOTDF-CYBMUJFWSA-N
MW296.33 g/mol
LogP2.72
Rot. Bonds3

About [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl]methyl formate

[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl]methyl formate (PubChem CID 121244798) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl]methyl formate.

Molecular Properties

Compound Name[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl]methyl formate
PubChem CID121244798
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl]methyl formate
SMILESNC(=O)N1c2ccccc2C[C@H](COC=O)c2ccccc21
InChIInChI=1S/C17H16N2O3/c18-17(21)19-15-7-3-1-5-12(15)9-13(10-22-11-20)14-6-2-4-8-16(14)19/h1-8,11,13H,9-10H2,(H2,18,21)/t13-/m1/s1
InChIKeyNUBHVKKZODOTDF-CYBMUJFWSA-N
XLogP2.72
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl]methyl formate?
The IUPAC name of [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl]methyl formate (CID 121244798) is [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl]methyl formate.
What is the SMILES notation for [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl]methyl formate?
The canonical SMILES for [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl]methyl formate is NC(=O)N1c2ccccc2C[C@H](COC=O)c2ccccc21.
What is the InChIKey of [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl]methyl formate?
The InChIKey is NUBHVKKZODOTDF-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H16N2O3/c18-17(21)19-15-7-3-1-5-12(15)9-13(10-22-11-20)14-6-2-4-8-16(14)19/h1-8,11,13H,9-10H2,(H2,18,21)/t13-/m1/s1.
What are the key properties of [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl]methyl formate?
[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl]methyl formate has a molecular weight of 296.33 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl]methyl formate is sourced from PubChem (CID 121244798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).