ethyl (6R,6aR)-6-phenyl-6,6a,7,8,9,11-hexahydro-5H-benzo[b][1,4]benzodiazepine-10-carboxylate

C22H24N2O2 — CID 102227513

IUPACethyl (6R,6aR)-6-phenyl-6,6a,7,8,9,11-hexahydro-5H-benzo[b][1,4]benzodiazepine-10-carboxylate
SMILESCCOC(=O)C1=C2Nc3ccccc3N[C@@H](c3ccccc3)[C@H]2CCC1
InChIInChI=1S/C22H24N2O2/c1-2-26-22(25)17-12-8-11-16-20(15-9-4-3-5-10-15)23-18-13-6-7-14-19(18)24-21(16)17/h3-7,9-10,13-14,16,20,23-24H,2,8,11-12H2,1H3/t16-,20+/m1/s1
InChIKeyHUEIFEAZLMNGNO-UZLBHIALSA-N
MW348.45 g/mol
LogP4.88
Rot. Bonds3

About ethyl (6R,6aR)-6-phenyl-6,6a,7,8,9,11-hexahydro-5H-benzo[b][1,4]benzodiazepine-10-carboxylate

ethyl (6R,6aR)-6-phenyl-6,6a,7,8,9,11-hexahydro-5H-benzo[b][1,4]benzodiazepine-10-carboxylate (PubChem CID 102227513) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is ethyl (6R,6aR)-6-phenyl-6,6a,7,8,9,11-hexahydro-5H-benzo[b][1,4]benzodiazepine-10-carboxylate.

Molecular Properties

Compound Nameethyl (6R,6aR)-6-phenyl-6,6a,7,8,9,11-hexahydro-5H-benzo[b][1,4]benzodiazepine-10-carboxylate
PubChem CID102227513
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Nameethyl (6R,6aR)-6-phenyl-6,6a,7,8,9,11-hexahydro-5H-benzo[b][1,4]benzodiazepine-10-carboxylate
SMILESCCOC(=O)C1=C2Nc3ccccc3N[C@@H](c3ccccc3)[C@H]2CCC1
InChIInChI=1S/C22H24N2O2/c1-2-26-22(25)17-12-8-11-16-20(15-9-4-3-5-10-15)23-18-13-6-7-14-19(18)24-21(16)17/h3-7,9-10,13-14,16,20,23-24H,2,8,11-12H2,1H3/t16-,20+/m1/s1
InChIKeyHUEIFEAZLMNGNO-UZLBHIALSA-N
XLogP4.88
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (6R,6aR)-6-phenyl-6,6a,7,8,9,11-hexahydro-5H-benzo[b][1,4]benzodiazepine-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (6R,6aR)-6-phenyl-6,6a,7,8,9,11-hexahydro-5H-benzo[b][1,4]benzodiazepine-10-carboxylate?
The IUPAC name of ethyl (6R,6aR)-6-phenyl-6,6a,7,8,9,11-hexahydro-5H-benzo[b][1,4]benzodiazepine-10-carboxylate (CID 102227513) is ethyl (6R,6aR)-6-phenyl-6,6a,7,8,9,11-hexahydro-5H-benzo[b][1,4]benzodiazepine-10-carboxylate.
What is the SMILES notation for ethyl (6R,6aR)-6-phenyl-6,6a,7,8,9,11-hexahydro-5H-benzo[b][1,4]benzodiazepine-10-carboxylate?
The canonical SMILES for ethyl (6R,6aR)-6-phenyl-6,6a,7,8,9,11-hexahydro-5H-benzo[b][1,4]benzodiazepine-10-carboxylate is CCOC(=O)C1=C2Nc3ccccc3N[C@@H](c3ccccc3)[C@H]2CCC1.
What is the InChIKey of ethyl (6R,6aR)-6-phenyl-6,6a,7,8,9,11-hexahydro-5H-benzo[b][1,4]benzodiazepine-10-carboxylate?
The InChIKey is HUEIFEAZLMNGNO-UZLBHIALSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-2-26-22(25)17-12-8-11-16-20(15-9-4-3-5-10-15)23-18-13-6-7-14-19(18)24-21(16)17/h3-7,9-10,13-14,16,20,23-24H,2,8,11-12H2,1H3/t16-,20+/m1/s1.
What are the key properties of ethyl (6R,6aR)-6-phenyl-6,6a,7,8,9,11-hexahydro-5H-benzo[b][1,4]benzodiazepine-10-carboxylate?
ethyl (6R,6aR)-6-phenyl-6,6a,7,8,9,11-hexahydro-5H-benzo[b][1,4]benzodiazepine-10-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R,6aR)-6-phenyl-6,6a,7,8,9,11-hexahydro-5H-benzo[b][1,4]benzodiazepine-10-carboxylate is sourced from PubChem (CID 102227513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).