ethyl (3R)-1-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carbonyl)piperidine-3-carboxylate

C22H23N3O4 — CID 124844178

IUPACethyl (3R)-1-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2ccc3c(c2)NC(=O)c2ccccc2N3)C1
InChIInChI=1S/C22H23N3O4/c1-2-29-22(28)15-6-5-11-25(13-15)21(27)14-9-10-18-19(12-14)24-20(26)16-7-3-4-8-17(16)23-18/h3-4,7-10,12,15,23H,2,5-6,11,13H2,1H3,(H,24,26)/t15-/m1/s1
InChIKeyFULSIJIOPWXLGN-OAHLLOKOSA-N
MW393.44 g/mol
LogP3.41
Rot. Bonds3

About ethyl (3R)-1-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carbonyl)piperidine-3-carboxylate

ethyl (3R)-1-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carbonyl)piperidine-3-carboxylate (PubChem CID 124844178) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is ethyl (3R)-1-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carbonyl)piperidine-3-carboxylate
PubChem CID124844178
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Nameethyl (3R)-1-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2ccc3c(c2)NC(=O)c2ccccc2N3)C1
InChIInChI=1S/C22H23N3O4/c1-2-29-22(28)15-6-5-11-25(13-15)21(27)14-9-10-18-19(12-14)24-20(26)16-7-3-4-8-17(16)23-18/h3-4,7-10,12,15,23H,2,5-6,11,13H2,1H3,(H,24,26)/t15-/m1/s1
InChIKeyFULSIJIOPWXLGN-OAHLLOKOSA-N
XLogP3.41
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (3R)-1-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carbonyl)piperidine-3-carboxylate with MolForge

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Related Compounds

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CID 26710230
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CID 4062384
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CID 51925940
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CID 107074308
ethyl 1-(6-oxo-1-phenylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 91954923
ethyl 1-[4-(phenylcarbamoylamino)benzoyl]piperidine-3-carboxylate
CID 51250741
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carbonyl)piperidine-3-carboxylate (CID 124844178) is ethyl (3R)-1-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carbonyl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc3c(c2)NC(=O)c2ccccc2N3)C1.
What is the InChIKey of ethyl (3R)-1-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carbonyl)piperidine-3-carboxylate?
The InChIKey is FULSIJIOPWXLGN-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-2-29-22(28)15-6-5-11-25(13-15)21(27)14-9-10-18-19(12-14)24-20(26)16-7-3-4-8-17(16)23-18/h3-4,7-10,12,15,23H,2,5-6,11,13H2,1H3,(H,24,26)/t15-/m1/s1.
What are the key properties of ethyl (3R)-1-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carbonyl)piperidine-3-carboxylate?
ethyl (3R)-1-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carbonyl)piperidine-3-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 124844178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).