(8S,9aS)-3,4-diethyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one

C12H19FN2O — CID 70667284

IUPAC(8S,9aS)-3,4-diethyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCCC1=C(CC)NC(=O)[C@@H]2C[C@H](F)CN2C1
InChIInChI=1S/C12H19FN2O/c1-3-8-6-15-7-9(13)5-11(15)12(16)14-10(8)4-2/h9,11H,3-7H2,1-2H3,(H,14,16)/t9-,11-/m0/s1
InChIKeyPQDKVWFGDJGUMX-ONGXEEELSA-N
MW226.29 g/mol
LogP1.60
Rot. Bonds2

About (8S,9aS)-3,4-diethyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one

(8S,9aS)-3,4-diethyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one (PubChem CID 70667284) has the molecular formula C12H19FN2O and a molecular weight of 226.29 g/mol. Its IUPAC name is (8S,9aS)-3,4-diethyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name(8S,9aS)-3,4-diethyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one
PubChem CID70667284
Molecular FormulaC12H19FN2O
Molecular Weight226.29 g/mol
Exact Mass226.15
IUPAC Name(8S,9aS)-3,4-diethyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCCC1=C(CC)NC(=O)[C@@H]2C[C@H](F)CN2C1
InChIInChI=1S/C12H19FN2O/c1-3-8-6-15-7-9(13)5-11(15)12(16)14-10(8)4-2/h9,11H,3-7H2,1-2H3,(H,14,16)/t9-,11-/m0/s1
InChIKeyPQDKVWFGDJGUMX-ONGXEEELSA-N
XLogP1.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8S,9aS)-3,4-diethyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The IUPAC name of (8S,9aS)-3,4-diethyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one (CID 70667284) is (8S,9aS)-3,4-diethyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for (8S,9aS)-3,4-diethyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for (8S,9aS)-3,4-diethyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one is CCC1=C(CC)NC(=O)[C@@H]2C[C@H](F)CN2C1.
What is the InChIKey of (8S,9aS)-3,4-diethyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The InChIKey is PQDKVWFGDJGUMX-ONGXEEELSA-N. The full InChI is InChI=1S/C12H19FN2O/c1-3-8-6-15-7-9(13)5-11(15)12(16)14-10(8)4-2/h9,11H,3-7H2,1-2H3,(H,14,16)/t9-,11-/m0/s1.
What are the key properties of (8S,9aS)-3,4-diethyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one?
(8S,9aS)-3,4-diethyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one has a molecular weight of 226.29 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9aS)-3,4-diethyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 70667284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).