(8aR,12aS)-1-(2-ethoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one

C16H28N2O3 — CID 110201295

IUPAC(8aR,12aS)-1-(2-ethoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
SMILESCCOCC(=O)N1CCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C16H28N2O3/c1-2-21-12-15(19)18-11-7-3-6-10-17-16(20)13-8-4-5-9-14(13)18/h13-14H,2-12H2,1H3,(H,17,20)/t13-,14+/m1/s1
InChIKeyKHTWUWPFBABQMI-KGLIPLIRSA-N
MW296.41 g/mol
LogP1.71
Rot. Bonds3

About (8aR,12aS)-1-(2-ethoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one

(8aR,12aS)-1-(2-ethoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one (PubChem CID 110201295) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is (8aR,12aS)-1-(2-ethoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one.

Molecular Properties

Compound Name(8aR,12aS)-1-(2-ethoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
PubChem CID110201295
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name(8aR,12aS)-1-(2-ethoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
SMILESCCOCC(=O)N1CCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C16H28N2O3/c1-2-21-12-15(19)18-11-7-3-6-10-17-16(20)13-8-4-5-9-14(13)18/h13-14H,2-12H2,1H3,(H,17,20)/t13-,14+/m1/s1
InChIKeyKHTWUWPFBABQMI-KGLIPLIRSA-N
XLogP1.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8aR,12aS)-1-(2-ethoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8aR,12aS)-1-(2-ethoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
The IUPAC name of (8aR,12aS)-1-(2-ethoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one (CID 110201295) is (8aR,12aS)-1-(2-ethoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one.
What is the SMILES notation for (8aR,12aS)-1-(2-ethoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
The canonical SMILES for (8aR,12aS)-1-(2-ethoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one is CCOCC(=O)N1CCCCCNC(=O)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (8aR,12aS)-1-(2-ethoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
The InChIKey is KHTWUWPFBABQMI-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-2-21-12-15(19)18-11-7-3-6-10-17-16(20)13-8-4-5-9-14(13)18/h13-14H,2-12H2,1H3,(H,17,20)/t13-,14+/m1/s1.
What are the key properties of (8aR,12aS)-1-(2-ethoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
(8aR,12aS)-1-(2-ethoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one has a molecular weight of 296.41 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS)-1-(2-ethoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one is sourced from PubChem (CID 110201295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).