(3S,5aS,9aR)-4-ethyl-3-methyl-1,3,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]diazepine-2,5-dione

C12H20N2O2 — CID 132915230

IUPAC(3S,5aS,9aR)-4-ethyl-3-methyl-1,3,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]diazepine-2,5-dione
SMILESCCN1C(=O)[C@H]2CCCC[C@H]2NC(=O)[C@@H]1C
InChIInChI=1S/C12H20N2O2/c1-3-14-8(2)11(15)13-10-7-5-4-6-9(10)12(14)16/h8-10H,3-7H2,1-2H3,(H,13,15)/t8-,9-,10+/m0/s1
InChIKeyRVAJAUBTEMEHIM-LPEHRKFASA-N
MW224.30 g/mol
LogP0.91
Rot. Bonds1

About (3S,5aS,9aR)-4-ethyl-3-methyl-1,3,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]diazepine-2,5-dione

(3S,5aS,9aR)-4-ethyl-3-methyl-1,3,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]diazepine-2,5-dione (PubChem CID 132915230) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3S,5aS,9aR)-4-ethyl-3-methyl-1,3,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]diazepine-2,5-dione.

Molecular Properties

Compound Name(3S,5aS,9aR)-4-ethyl-3-methyl-1,3,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]diazepine-2,5-dione
PubChem CID132915230
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name(3S,5aS,9aR)-4-ethyl-3-methyl-1,3,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]diazepine-2,5-dione
SMILESCCN1C(=O)[C@H]2CCCC[C@H]2NC(=O)[C@@H]1C
InChIInChI=1S/C12H20N2O2/c1-3-14-8(2)11(15)13-10-7-5-4-6-9(10)12(14)16/h8-10H,3-7H2,1-2H3,(H,13,15)/t8-,9-,10+/m0/s1
InChIKeyRVAJAUBTEMEHIM-LPEHRKFASA-N
XLogP0.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,5aS,9aR)-4-ethyl-3-methyl-1,3,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]diazepine-2,5-dione with MolForge

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Related Compounds

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CID 64885417
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CID 11646502
(12R)-13-azabicyclo[10.2.0]tetradecan-14-one
CID 58388573
(11S)-11-methyl-9,12-diazabicyclo[6.5.0]tridecane-10,13-dione
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6-azabicyclo[3.2.0]heptan-7-one
CID 549320
1-ethyl-5-methylimidazolidine-2,4-dione
CID 19007953
1-(cyclopentylmethyl)-3-cyclopropyl-6-methylpiperazine-2,5-dione
CID 64887134
3-cyclopropyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 64817600
(3aS,6aS)-3,6-diethyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione
CID 698690
1-cyclopentyl-3-ethyl-6-methylpiperazine-2,5-dione
CID 64958453
3-cyclopropyl-6-methyl-1-[(2-methylcyclohexyl)methyl]piperazine-2,5-dione
CID 64967234
6-cyclopropyl-1-ethyl-3-methylpiperazine-2,5-dione
CID 64872906

Frequently Asked Questions

What is the IUPAC name of (3S,5aS,9aR)-4-ethyl-3-methyl-1,3,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]diazepine-2,5-dione?
The IUPAC name of (3S,5aS,9aR)-4-ethyl-3-methyl-1,3,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]diazepine-2,5-dione (CID 132915230) is (3S,5aS,9aR)-4-ethyl-3-methyl-1,3,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]diazepine-2,5-dione.
What is the SMILES notation for (3S,5aS,9aR)-4-ethyl-3-methyl-1,3,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]diazepine-2,5-dione?
The canonical SMILES for (3S,5aS,9aR)-4-ethyl-3-methyl-1,3,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]diazepine-2,5-dione is CCN1C(=O)[C@H]2CCCC[C@H]2NC(=O)[C@@H]1C.
What is the InChIKey of (3S,5aS,9aR)-4-ethyl-3-methyl-1,3,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]diazepine-2,5-dione?
The InChIKey is RVAJAUBTEMEHIM-LPEHRKFASA-N. The full InChI is InChI=1S/C12H20N2O2/c1-3-14-8(2)11(15)13-10-7-5-4-6-9(10)12(14)16/h8-10H,3-7H2,1-2H3,(H,13,15)/t8-,9-,10+/m0/s1.
What are the key properties of (3S,5aS,9aR)-4-ethyl-3-methyl-1,3,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]diazepine-2,5-dione?
(3S,5aS,9aR)-4-ethyl-3-methyl-1,3,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]diazepine-2,5-dione has a molecular weight of 224.30 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5aS,9aR)-4-ethyl-3-methyl-1,3,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]diazepine-2,5-dione is sourced from PubChem (CID 132915230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).