(11-carbamoylbenzo[b][1]benzazepin-5-yl) acetate;[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate

C34H30N4O6 — CID 159298466

IUPAC(11-carbamoylbenzo[b][1]benzazepin-5-yl) acetate;[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate
SMILESCC(=O)OC1=Cc2ccccc2N(C(N)=O)c2ccccc21.CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21
InChIInChI=1S/C17H16N2O3.C17H14N2O3/c2*1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21);2-10H,1H3,(H2,18,21)/t16-;/m0./s1
InChIKeyLBAJJLXYMLZXMS-NTISSMGPSA-N
MW590.64 g/mol
LogP6.34
Rot. Bonds2

About (11-carbamoylbenzo[b][1]benzazepin-5-yl) acetate;[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate

(11-carbamoylbenzo[b][1]benzazepin-5-yl) acetate;[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate (PubChem CID 159298466) has the molecular formula C34H30N4O6 and a molecular weight of 590.64 g/mol. Its IUPAC name is (11-carbamoylbenzo[b][1]benzazepin-5-yl) acetate;[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate.

Molecular Properties

Compound Name(11-carbamoylbenzo[b][1]benzazepin-5-yl) acetate;[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate
PubChem CID159298466
Molecular FormulaC34H30N4O6
Molecular Weight590.64 g/mol
Exact Mass590.22
IUPAC Name(11-carbamoylbenzo[b][1]benzazepin-5-yl) acetate;[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate
SMILESCC(=O)OC1=Cc2ccccc2N(C(N)=O)c2ccccc21.CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21
InChIInChI=1S/C17H16N2O3.C17H14N2O3/c2*1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21);2-10H,1H3,(H2,18,21)/t16-;/m0./s1
InChIKeyLBAJJLXYMLZXMS-NTISSMGPSA-N
XLogP6.34
TPSA145.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.64
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Eslicarbazepine Acetate
CID 179344
5-Methoxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
CID 2847198
(11-Carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) formate
CID 9878870
(11-Carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 2-chloroacetate
CID 9880610
Oxcarbazepine O-Propan-1-one
CID 9901270
(11-Carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) acetate
CID 9904258
(11-Carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) butanoate
CID 9923293
(11-Carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 2-chloropropanoate
CID 9946127
(11-Carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) ethyl carbonate
CID 9967113
(11-Carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 2,2-dimethylpropanoate
CID 9967680
(11-Carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 2-(4-methoxyphenyl)acetate
CID 10111715
(11-Carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) benzoate
CID 10133020

Frequently Asked Questions

What is the IUPAC name of (11-carbamoylbenzo[b][1]benzazepin-5-yl) acetate;[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate?
The IUPAC name of (11-carbamoylbenzo[b][1]benzazepin-5-yl) acetate;[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate (CID 159298466) is (11-carbamoylbenzo[b][1]benzazepin-5-yl) acetate;[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate.
What is the SMILES notation for (11-carbamoylbenzo[b][1]benzazepin-5-yl) acetate;[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate?
The canonical SMILES for (11-carbamoylbenzo[b][1]benzazepin-5-yl) acetate;[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate is CC(=O)OC1=Cc2ccccc2N(C(N)=O)c2ccccc21.CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21.
What is the InChIKey of (11-carbamoylbenzo[b][1]benzazepin-5-yl) acetate;[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate?
The InChIKey is LBAJJLXYMLZXMS-NTISSMGPSA-N. The full InChI is InChI=1S/C17H16N2O3.C17H14N2O3/c2*1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21);2-10H,1H3,(H2,18,21)/t16-;/m0./s1.
What are the key properties of (11-carbamoylbenzo[b][1]benzazepin-5-yl) acetate;[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate?
(11-carbamoylbenzo[b][1]benzazepin-5-yl) acetate;[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate has a molecular weight of 590.64 g/mol, XLogP of 6.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11-carbamoylbenzo[b][1]benzazepin-5-yl) acetate;[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate is sourced from PubChem (CID 159298466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).