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

C23H27N3O4 — CID 1069342

IUPACethyl N-[11-(2-morpholin-4-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCOCC1)c1ccccc1CC2
InChIInChI=1S/C23H27N3O4/c1-2-30-23(28)24-19-10-9-18-8-7-17-5-3-4-6-20(17)26(21(18)15-19)22(27)16-25-11-13-29-14-12-25/h3-6,9-10,15H,2,7-8,11-14,16H2,1H3,(H,24,28)
InChIKeyYNMAFZQUPFGSSM-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.35
Rot. Bonds4

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

ethyl N-[11-(2-morpholin-4-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (PubChem CID 1069342) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is ethyl N-[11-(2-morpholin-4-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[11-(2-morpholin-4-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
PubChem CID1069342
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Nameethyl N-[11-(2-morpholin-4-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCOCC1)c1ccccc1CC2
InChIInChI=1S/C23H27N3O4/c1-2-30-23(28)24-19-10-9-18-8-7-17-5-3-4-6-20(17)26(21(18)15-19)22(27)16-25-11-13-29-14-12-25/h3-6,9-10,15H,2,7-8,11-14,16H2,1H3,(H,24,28)
InChIKeyYNMAFZQUPFGSSM-UHFFFAOYSA-N
XLogP3.35
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[11-(2-morpholin-4-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The IUPAC name of ethyl N-[11-(2-morpholin-4-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (CID 1069342) is ethyl N-[11-(2-morpholin-4-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.
What is the SMILES notation for ethyl N-[11-(2-morpholin-4-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The canonical SMILES for ethyl N-[11-(2-morpholin-4-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCOCC1)c1ccccc1CC2.
What is the InChIKey of ethyl N-[11-(2-morpholin-4-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The InChIKey is YNMAFZQUPFGSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-2-30-23(28)24-19-10-9-18-8-7-17-5-3-4-6-20(17)26(21(18)15-19)22(27)16-25-11-13-29-14-12-25/h3-6,9-10,15H,2,7-8,11-14,16H2,1H3,(H,24,28).
What are the key properties of ethyl N-[11-(2-morpholin-4-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
ethyl N-[11-(2-morpholin-4-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate has a molecular weight of 409.49 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[11-(2-morpholin-4-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is sourced from PubChem (CID 1069342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).