(4S,5R)-4,5-dimethyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-3-one

C10H18N2O — CID 177261734

IUPAC(4S,5R)-4,5-dimethyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-3-one
SMILESC[C@@H]1C(=O)NCC2CCCN2[C@@H]1C
InChIInChI=1S/C10H18N2O/c1-7-8(2)12-5-3-4-9(12)6-11-10(7)13/h7-9H,3-6H2,1-2H3,(H,11,13)/t7-,8+,9?/m0/s1
InChIKeyJSBWQBXDLMBKKN-ZQTLJVIJSA-N
MW182.27 g/mol
LogP0.61
Rot. Bonds

About (4S,5R)-4,5-dimethyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-3-one

(4S,5R)-4,5-dimethyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-3-one (PubChem CID 177261734) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is (4S,5R)-4,5-dimethyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-3-one.

Molecular Properties

Compound Name(4S,5R)-4,5-dimethyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-3-one
PubChem CID177261734
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name(4S,5R)-4,5-dimethyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-3-one
SMILESC[C@@H]1C(=O)NCC2CCCN2[C@@H]1C
InChIInChI=1S/C10H18N2O/c1-7-8(2)12-5-3-4-9(12)6-11-10(7)13/h7-9H,3-6H2,1-2H3,(H,11,13)/t7-,8+,9?/m0/s1
InChIKeyJSBWQBXDLMBKKN-ZQTLJVIJSA-N
XLogP0.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-dimethyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-3-one?
The IUPAC name of (4S,5R)-4,5-dimethyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-3-one (CID 177261734) is (4S,5R)-4,5-dimethyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-3-one.
What is the SMILES notation for (4S,5R)-4,5-dimethyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-3-one?
The canonical SMILES for (4S,5R)-4,5-dimethyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-3-one is C[C@@H]1C(=O)NCC2CCCN2[C@@H]1C.
What is the InChIKey of (4S,5R)-4,5-dimethyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-3-one?
The InChIKey is JSBWQBXDLMBKKN-ZQTLJVIJSA-N. The full InChI is InChI=1S/C10H18N2O/c1-7-8(2)12-5-3-4-9(12)6-11-10(7)13/h7-9H,3-6H2,1-2H3,(H,11,13)/t7-,8+,9?/m0/s1.
What are the key properties of (4S,5R)-4,5-dimethyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-3-one?
(4S,5R)-4,5-dimethyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-3-one has a molecular weight of 182.27 g/mol, XLogP of 0.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-dimethyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-3-one is sourced from PubChem (CID 177261734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).