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

C10H15FN2O — CID 129053587

IUPAC(8S,9aS)-8-fluoro-3,4-dimethyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCC1=C(C)NC(=O)[C@@H]2C[C@H](F)CN2C1
InChIInChI=1S/C10H15FN2O/c1-6-4-13-5-8(11)3-9(13)10(14)12-7(6)2/h8-9H,3-5H2,1-2H3,(H,12,14)/t8-,9-/m0/s1
InChIKeyFIOWUHMWMSBUDS-IUCAKERBSA-N
MW198.24 g/mol
LogP0.82
Rot. Bonds

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

(8S,9aS)-8-fluoro-3,4-dimethyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one (PubChem CID 129053587) has the molecular formula C10H15FN2O and a molecular weight of 198.24 g/mol. Its IUPAC name is (8S,9aS)-8-fluoro-3,4-dimethyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name(8S,9aS)-8-fluoro-3,4-dimethyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one
PubChem CID129053587
Molecular FormulaC10H15FN2O
Molecular Weight198.24 g/mol
Exact Mass198.12
IUPAC Name(8S,9aS)-8-fluoro-3,4-dimethyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCC1=C(C)NC(=O)[C@@H]2C[C@H](F)CN2C1
InChIInChI=1S/C10H15FN2O/c1-6-4-13-5-8(11)3-9(13)10(14)12-7(6)2/h8-9H,3-5H2,1-2H3,(H,12,14)/t8-,9-/m0/s1
InChIKeyFIOWUHMWMSBUDS-IUCAKERBSA-N
XLogP0.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8S,9aS)-8-fluoro-3,4-dimethyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The IUPAC name of (8S,9aS)-8-fluoro-3,4-dimethyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one (CID 129053587) is (8S,9aS)-8-fluoro-3,4-dimethyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for (8S,9aS)-8-fluoro-3,4-dimethyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for (8S,9aS)-8-fluoro-3,4-dimethyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one is CC1=C(C)NC(=O)[C@@H]2C[C@H](F)CN2C1.
What is the InChIKey of (8S,9aS)-8-fluoro-3,4-dimethyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The InChIKey is FIOWUHMWMSBUDS-IUCAKERBSA-N. The full InChI is InChI=1S/C10H15FN2O/c1-6-4-13-5-8(11)3-9(13)10(14)12-7(6)2/h8-9H,3-5H2,1-2H3,(H,12,14)/t8-,9-/m0/s1.
What are the key properties of (8S,9aS)-8-fluoro-3,4-dimethyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one?
(8S,9aS)-8-fluoro-3,4-dimethyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one has a molecular weight of 198.24 g/mol, XLogP of 0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9aS)-8-fluoro-3,4-dimethyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 129053587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).