(7S,10aR)-7-fluoro-6-methyl-2,3,4,6,7,8,9,10a-octahydro-1H-pyrazino[1,2-a][1,4]diazepin-10-one

C9H16FN3O — CID 174024061

IUPAC(7S,10aR)-7-fluoro-6-methyl-2,3,4,6,7,8,9,10a-octahydro-1H-pyrazino[1,2-a][1,4]diazepin-10-one
SMILESCC1[C@@H](F)CNC(=O)[C@H]2CNCCN12
InChIInChI=1S/C9H16FN3O/c1-6-7(10)4-12-9(14)8-5-11-2-3-13(6)8/h6-8,11H,2-5H2,1H3,(H,12,14)/t6?,7-,8+/m0/s1
InChIKeyCXTISFKSWYEWBZ-ZHFSPANRSA-N
MW201.24 g/mol
LogP-0.88
Rot. Bonds

About (7S,10aR)-7-fluoro-6-methyl-2,3,4,6,7,8,9,10a-octahydro-1H-pyrazino[1,2-a][1,4]diazepin-10-one

(7S,10aR)-7-fluoro-6-methyl-2,3,4,6,7,8,9,10a-octahydro-1H-pyrazino[1,2-a][1,4]diazepin-10-one (PubChem CID 174024061) has the molecular formula C9H16FN3O and a molecular weight of 201.24 g/mol. Its IUPAC name is (7S,10aR)-7-fluoro-6-methyl-2,3,4,6,7,8,9,10a-octahydro-1H-pyrazino[1,2-a][1,4]diazepin-10-one.

Molecular Properties

Compound Name(7S,10aR)-7-fluoro-6-methyl-2,3,4,6,7,8,9,10a-octahydro-1H-pyrazino[1,2-a][1,4]diazepin-10-one
PubChem CID174024061
Molecular FormulaC9H16FN3O
Molecular Weight201.24 g/mol
Exact Mass201.13
IUPAC Name(7S,10aR)-7-fluoro-6-methyl-2,3,4,6,7,8,9,10a-octahydro-1H-pyrazino[1,2-a][1,4]diazepin-10-one
SMILESCC1[C@@H](F)CNC(=O)[C@H]2CNCCN12
InChIInChI=1S/C9H16FN3O/c1-6-7(10)4-12-9(14)8-5-11-2-3-13(6)8/h6-8,11H,2-5H2,1H3,(H,12,14)/t6?,7-,8+/m0/s1
InChIKeyCXTISFKSWYEWBZ-ZHFSPANRSA-N
XLogP-0.88
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (7S,10aR)-7-fluoro-6-methyl-2,3,4,6,7,8,9,10a-octahydro-1H-pyrazino[1,2-a][1,4]diazepin-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,10aR)-7-fluoro-6-methyl-2,3,4,6,7,8,9,10a-octahydro-1H-pyrazino[1,2-a][1,4]diazepin-10-one?
The IUPAC name of (7S,10aR)-7-fluoro-6-methyl-2,3,4,6,7,8,9,10a-octahydro-1H-pyrazino[1,2-a][1,4]diazepin-10-one (CID 174024061) is (7S,10aR)-7-fluoro-6-methyl-2,3,4,6,7,8,9,10a-octahydro-1H-pyrazino[1,2-a][1,4]diazepin-10-one.
What is the SMILES notation for (7S,10aR)-7-fluoro-6-methyl-2,3,4,6,7,8,9,10a-octahydro-1H-pyrazino[1,2-a][1,4]diazepin-10-one?
The canonical SMILES for (7S,10aR)-7-fluoro-6-methyl-2,3,4,6,7,8,9,10a-octahydro-1H-pyrazino[1,2-a][1,4]diazepin-10-one is CC1[C@@H](F)CNC(=O)[C@H]2CNCCN12.
What is the InChIKey of (7S,10aR)-7-fluoro-6-methyl-2,3,4,6,7,8,9,10a-octahydro-1H-pyrazino[1,2-a][1,4]diazepin-10-one?
The InChIKey is CXTISFKSWYEWBZ-ZHFSPANRSA-N. The full InChI is InChI=1S/C9H16FN3O/c1-6-7(10)4-12-9(14)8-5-11-2-3-13(6)8/h6-8,11H,2-5H2,1H3,(H,12,14)/t6?,7-,8+/m0/s1.
What are the key properties of (7S,10aR)-7-fluoro-6-methyl-2,3,4,6,7,8,9,10a-octahydro-1H-pyrazino[1,2-a][1,4]diazepin-10-one?
(7S,10aR)-7-fluoro-6-methyl-2,3,4,6,7,8,9,10a-octahydro-1H-pyrazino[1,2-a][1,4]diazepin-10-one has a molecular weight of 201.24 g/mol, XLogP of -0.88, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10aR)-7-fluoro-6-methyl-2,3,4,6,7,8,9,10a-octahydro-1H-pyrazino[1,2-a][1,4]diazepin-10-one is sourced from PubChem (CID 174024061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).