3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide

C15H28N4O2 — CID 45361094

IUPAC3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CC[C@H]1CNC(=O)[C@H]2NCC[C@H]2N1C
InChIInChI=1S/C15H28N4O2/c1-4-19(5-2)13(20)7-6-11-10-17-15(21)14-12(18(11)3)8-9-16-14/h11-12,14,16H,4-10H2,1-3H3,(H,17,21)/t11-,12+,14-/m0/s1
InChIKeyZXEFXIMOAYFKHE-SCRDCRAPSA-N
MW296.41 g/mol
LogP-0.20
Rot. Bonds5

About 3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide

3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide (PubChem CID 45361094) has the molecular formula C15H28N4O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide
PubChem CID45361094
Molecular FormulaC15H28N4O2
Molecular Weight296.41 g/mol
Exact Mass296.22
IUPAC Name3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CC[C@H]1CNC(=O)[C@H]2NCC[C@H]2N1C
InChIInChI=1S/C15H28N4O2/c1-4-19(5-2)13(20)7-6-11-10-17-15(21)14-12(18(11)3)8-9-16-14/h11-12,14,16H,4-10H2,1-3H3,(H,17,21)/t11-,12+,14-/m0/s1
InChIKeyZXEFXIMOAYFKHE-SCRDCRAPSA-N
XLogP-0.20
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide?
The IUPAC name of 3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide (CID 45361094) is 3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide?
The canonical SMILES for 3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide is CCN(CC)C(=O)CC[C@H]1CNC(=O)[C@H]2NCC[C@H]2N1C.
What is the InChIKey of 3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide?
The InChIKey is ZXEFXIMOAYFKHE-SCRDCRAPSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-4-19(5-2)13(20)7-6-11-10-17-15(21)14-12(18(11)3)8-9-16-14/h11-12,14,16H,4-10H2,1-3H3,(H,17,21)/t11-,12+,14-/m0/s1.
What are the key properties of 3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide?
3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide has a molecular weight of 296.41 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide is sourced from PubChem (CID 45361094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).