(8S)-1,6,8-trimethyl-3,3a,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-4-one

C11H20N2O — CID 142187739

IUPAC(8S)-1,6,8-trimethyl-3,3a,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-4-one
SMILESC[C@H]1CN(C)CC(=O)C2CCN(C)C21
InChIInChI=1S/C11H20N2O/c1-8-6-12(2)7-10(14)9-4-5-13(3)11(8)9/h8-9,11H,4-7H2,1-3H3/t8-,9?,11?/m0/s1
InChIKeyMGVDGMAHXVSXJK-SILCLGDVSA-N
MW196.29 g/mol
LogP0.46
Rot. Bonds

About (8S)-1,6,8-trimethyl-3,3a,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-4-one

(8S)-1,6,8-trimethyl-3,3a,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-4-one (PubChem CID 142187739) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is (8S)-1,6,8-trimethyl-3,3a,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-4-one.

Molecular Properties

Compound Name(8S)-1,6,8-trimethyl-3,3a,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-4-one
PubChem CID142187739
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name(8S)-1,6,8-trimethyl-3,3a,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-4-one
SMILESC[C@H]1CN(C)CC(=O)C2CCN(C)C21
InChIInChI=1S/C11H20N2O/c1-8-6-12(2)7-10(14)9-4-5-13(3)11(8)9/h8-9,11H,4-7H2,1-3H3/t8-,9?,11?/m0/s1
InChIKeyMGVDGMAHXVSXJK-SILCLGDVSA-N
XLogP0.46
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8S)-1,6,8-trimethyl-3,3a,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-4-one with MolForge

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Related Compounds

4-hydroxy-1-methylpyrrolidin-3-one
CID 58116879
(2S)-1,2,3-trimethylpyrrolidine
CID 142283455
2,4,7-trimethyl-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyridine
CID 162883519
1,3,4-trimethylpiperidine
CID 14454423
(3S,4R)-1,3,4-trimethylpiperidine
CID 14454424
(3R,4R)-1,3,4-trimethylpyrrolidine
CID 58622802
1-(1,3-dimethylpiperidin-4-yl)pyrrolidine-2,4-dione
CID 114504190
2-(1,5-dimethyl-3-oxoazepan-4-yl)acetic acid
CID 83485235
1,2,3,4-tetramethylpiperidine
CID 23146803
ethane;1,3,4-trimethylpiperidine
CID 142222872
1,3,4-trimethylazepane
CID 59081993
1,3-dimethylpiperidin-4-amine;ethane;molecular hydrogen
CID 176946053

Frequently Asked Questions

What is the IUPAC name of (8S)-1,6,8-trimethyl-3,3a,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-4-one?
The IUPAC name of (8S)-1,6,8-trimethyl-3,3a,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-4-one (CID 142187739) is (8S)-1,6,8-trimethyl-3,3a,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-4-one.
What is the SMILES notation for (8S)-1,6,8-trimethyl-3,3a,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-4-one?
The canonical SMILES for (8S)-1,6,8-trimethyl-3,3a,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-4-one is C[C@H]1CN(C)CC(=O)C2CCN(C)C21.
What is the InChIKey of (8S)-1,6,8-trimethyl-3,3a,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-4-one?
The InChIKey is MGVDGMAHXVSXJK-SILCLGDVSA-N. The full InChI is InChI=1S/C11H20N2O/c1-8-6-12(2)7-10(14)9-4-5-13(3)11(8)9/h8-9,11H,4-7H2,1-3H3/t8-,9?,11?/m0/s1.
What are the key properties of (8S)-1,6,8-trimethyl-3,3a,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-4-one?
(8S)-1,6,8-trimethyl-3,3a,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-4-one has a molecular weight of 196.29 g/mol, XLogP of 0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-1,6,8-trimethyl-3,3a,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-4-one is sourced from PubChem (CID 142187739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).