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

C15H26N2O3 — CID 110201276

IUPAC(8aR,12aS)-1-(2-methoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
SMILESCOCC(=O)N1CCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C15H26N2O3/c1-20-11-14(18)17-10-6-2-5-9-16-15(19)12-7-3-4-8-13(12)17/h12-13H,2-11H2,1H3,(H,16,19)/t12-,13+/m1/s1
InChIKeyMWCORBZGIRDEPE-OLZOCXBDSA-N
MW282.38 g/mol
LogP1.32
Rot. Bonds2

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

(8aR,12aS)-1-(2-methoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one (PubChem CID 110201276) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is (8aR,12aS)-1-(2-methoxyacetyl)-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-methoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
PubChem CID110201276
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name(8aR,12aS)-1-(2-methoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
SMILESCOCC(=O)N1CCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C15H26N2O3/c1-20-11-14(18)17-10-6-2-5-9-16-15(19)12-7-3-4-8-13(12)17/h12-13H,2-11H2,1H3,(H,16,19)/t12-,13+/m1/s1
InChIKeyMWCORBZGIRDEPE-OLZOCXBDSA-N
XLogP1.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (8aR,12aS)-1-(2-methoxyacetyl)-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-methoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one (CID 110201276) is (8aR,12aS)-1-(2-methoxyacetyl)-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-methoxyacetyl)-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-methoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one is COCC(=O)N1CCCCCNC(=O)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (8aR,12aS)-1-(2-methoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
The InChIKey is MWCORBZGIRDEPE-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-20-11-14(18)17-10-6-2-5-9-16-15(19)12-7-3-4-8-13(12)17/h12-13H,2-11H2,1H3,(H,16,19)/t12-,13+/m1/s1.
What are the key properties of (8aR,12aS)-1-(2-methoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
(8aR,12aS)-1-(2-methoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one has a molecular weight of 282.38 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS)-1-(2-methoxyacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one is sourced from PubChem (CID 110201276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).