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

C11H17FN2O — CID 121419543

IUPAC(8S,9aS)-4-ethyl-8-fluoro-3-methyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCCC1=C(C)NC(=O)[C@@H]2C[C@H](F)CN2C1
InChIInChI=1S/C11H17FN2O/c1-3-8-5-14-6-9(12)4-10(14)11(15)13-7(8)2/h9-10H,3-6H2,1-2H3,(H,13,15)/t9-,10-/m0/s1
InChIKeyOXQKMPWXZAUKFX-UWVGGRQHSA-N
MW212.27 g/mol
LogP1.21
Rot. Bonds1

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

(8S,9aS)-4-ethyl-8-fluoro-3-methyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one (PubChem CID 121419543) has the molecular formula C11H17FN2O and a molecular weight of 212.27 g/mol. Its IUPAC name is (8S,9aS)-4-ethyl-8-fluoro-3-methyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name(8S,9aS)-4-ethyl-8-fluoro-3-methyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one
PubChem CID121419543
Molecular FormulaC11H17FN2O
Molecular Weight212.27 g/mol
Exact Mass212.13
IUPAC Name(8S,9aS)-4-ethyl-8-fluoro-3-methyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCCC1=C(C)NC(=O)[C@@H]2C[C@H](F)CN2C1
InChIInChI=1S/C11H17FN2O/c1-3-8-5-14-6-9(12)4-10(14)11(15)13-7(8)2/h9-10H,3-6H2,1-2H3,(H,13,15)/t9-,10-/m0/s1
InChIKeyOXQKMPWXZAUKFX-UWVGGRQHSA-N
XLogP1.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8S,9aS)-4-ethyl-8-fluoro-3-methyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one with MolForge

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Related Compounds

(8S,9aS)-3,4-ditert-butyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one
CID 58493351
(8S,9aS)-3,4-diethyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one
CID 70667284
(2S,4R)-4-fluoro-N-[(2R)-3-fluoro-4-methylpent-3-en-2-yl]pyrrolidine-2-carboxamide
CID 126622920
(2S,4R)-4-fluoro-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]pyrrolidine-2-carboxamide
CID 126623038
(8S,9aS)-8-fluoro-3,4-dimethyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one
CID 129053587
(2S,4R)-N-chloro-4-fluoro-N-[(2R)-3-fluoro-4-methylpent-3-en-2-yl]pyrrolidine-2-carboxamide
CID 140318874
(2S,4R)-N-chloro-4-fluoro-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]pyrrolidine-2-carboxamide
CID 140318905
1-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]pyrrolidine-2-carboxamide
CID 140776747
1-[(2R)-3-fluoro-4-methylpent-3-en-2-yl]pyrrolidine-2-carboxamide
CID 140776787
N-(3-fluoro-4-methylpent-3-en-2-yl)-4-methylpyrrolidine-2-carboxamide
CID 156837507
4-fluoro-N-[(2R)-3-fluoro-4-methylpent-3-en-2-yl]pyrrolidine-2-carboxamide
CID 176786621
(2S,4R)-4-fluoro-N-(3-fluoro-4-methylpent-3-en-2-yl)pyrrolidine-2-carboxamide
CID 126622922

Frequently Asked Questions

What is the IUPAC name of (8S,9aS)-4-ethyl-8-fluoro-3-methyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The IUPAC name of (8S,9aS)-4-ethyl-8-fluoro-3-methyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one (CID 121419543) is (8S,9aS)-4-ethyl-8-fluoro-3-methyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for (8S,9aS)-4-ethyl-8-fluoro-3-methyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for (8S,9aS)-4-ethyl-8-fluoro-3-methyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one is CCC1=C(C)NC(=O)[C@@H]2C[C@H](F)CN2C1.
What is the InChIKey of (8S,9aS)-4-ethyl-8-fluoro-3-methyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The InChIKey is OXQKMPWXZAUKFX-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H17FN2O/c1-3-8-5-14-6-9(12)4-10(14)11(15)13-7(8)2/h9-10H,3-6H2,1-2H3,(H,13,15)/t9-,10-/m0/s1.
What are the key properties of (8S,9aS)-4-ethyl-8-fluoro-3-methyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one?
(8S,9aS)-4-ethyl-8-fluoro-3-methyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one has a molecular weight of 212.27 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9aS)-4-ethyl-8-fluoro-3-methyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 121419543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).