ethyl N-[11-(3-morpholin-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

C24H29N3O4 — CID 1129899

IUPACethyl N-[11-(3-morpholin-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1CC2
InChIInChI=1S/C24H29N3O4/c1-2-31-24(29)25-20-10-9-19-8-7-18-5-3-4-6-21(18)27(22(19)17-20)23(28)11-12-26-13-15-30-16-14-26/h3-6,9-10,17H,2,7-8,11-16H2,1H3,(H,25,29)
InChIKeyZVWHBOUJAFWVEB-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.74
Rot. Bonds5

About ethyl N-[11-(3-morpholin-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

ethyl N-[11-(3-morpholin-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (PubChem CID 1129899) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is ethyl N-[11-(3-morpholin-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[11-(3-morpholin-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
PubChem CID1129899
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Nameethyl N-[11-(3-morpholin-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1CC2
InChIInChI=1S/C24H29N3O4/c1-2-31-24(29)25-20-10-9-19-8-7-18-5-3-4-6-21(18)27(22(19)17-20)23(28)11-12-26-13-15-30-16-14-26/h3-6,9-10,17H,2,7-8,11-16H2,1H3,(H,25,29)
InChIKeyZVWHBOUJAFWVEB-UHFFFAOYSA-N
XLogP3.74
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[11-(3-morpholin-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The IUPAC name of ethyl N-[11-(3-morpholin-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (CID 1129899) is ethyl N-[11-(3-morpholin-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.
What is the SMILES notation for ethyl N-[11-(3-morpholin-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The canonical SMILES for ethyl N-[11-(3-morpholin-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1CC2.
What is the InChIKey of ethyl N-[11-(3-morpholin-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The InChIKey is ZVWHBOUJAFWVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-2-31-24(29)25-20-10-9-19-8-7-18-5-3-4-6-21(18)27(22(19)17-20)23(28)11-12-26-13-15-30-16-14-26/h3-6,9-10,17H,2,7-8,11-16H2,1H3,(H,25,29).
What are the key properties of ethyl N-[11-(3-morpholin-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
ethyl N-[11-(3-morpholin-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate has a molecular weight of 423.51 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[11-(3-morpholin-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is sourced from PubChem (CID 1129899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).