(3aR,8aR)-1-benzyl-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one

C15H20N2O — CID 84819083

IUPAC(3aR,8aR)-1-benzyl-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
SMILESO=C1CCC[C@@H]2[C@@H](CCN2Cc2ccccc2)N1
InChIInChI=1S/C15H20N2O/c18-15-8-4-7-14-13(16-15)9-10-17(14)11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,16,18)/t13-,14-/m1/s1
InChIKeyRVRIOCFQMTYOCH-ZIAGYGMSSA-N
MW244.34 g/mol
LogP1.93
Rot. Bonds2

About (3aR,8aR)-1-benzyl-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one

(3aR,8aR)-1-benzyl-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one (PubChem CID 84819083) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is (3aR,8aR)-1-benzyl-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one.

Molecular Properties

Compound Name(3aR,8aR)-1-benzyl-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
PubChem CID84819083
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name(3aR,8aR)-1-benzyl-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
SMILESO=C1CCC[C@@H]2[C@@H](CCN2Cc2ccccc2)N1
InChIInChI=1S/C15H20N2O/c18-15-8-4-7-14-13(16-15)9-10-17(14)11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,16,18)/t13-,14-/m1/s1
InChIKeyRVRIOCFQMTYOCH-ZIAGYGMSSA-N
XLogP1.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,8aR)-1-benzyl-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one with MolForge

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Related Compounds

(4aS,9aR)-1-benzyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-6-one
CID 178143548
1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
CID 178143659
(3aR,7aS)-1-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one
CID 97379184
(4aS,8aS)-4-benzyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 124575094
(4aR,8aS)-4-benzyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 124709390
(3aS,7aS)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one
CID 86591295
1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
CID 78090939
(4aR,7aR)-1-benzyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one
CID 7200726
(2S)-2-[(2S)-1-benzylazepan-2-yl]cyclopentan-1-one
CID 99978810
(2R)-1-benzyl-2-[(2R)-pyrrolidin-2-yl]piperidine
CID 124710332
(1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane
CID 178143612
(3aR,7aR)-1-benzyl-4-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460695

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-1-benzyl-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one?
The IUPAC name of (3aR,8aR)-1-benzyl-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one (CID 84819083) is (3aR,8aR)-1-benzyl-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one.
What is the SMILES notation for (3aR,8aR)-1-benzyl-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one?
The canonical SMILES for (3aR,8aR)-1-benzyl-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one is O=C1CCC[C@@H]2[C@@H](CCN2Cc2ccccc2)N1.
What is the InChIKey of (3aR,8aR)-1-benzyl-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one?
The InChIKey is RVRIOCFQMTYOCH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H20N2O/c18-15-8-4-7-14-13(16-15)9-10-17(14)11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,16,18)/t13-,14-/m1/s1.
What are the key properties of (3aR,8aR)-1-benzyl-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one?
(3aR,8aR)-1-benzyl-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one has a molecular weight of 244.34 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-1-benzyl-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one is sourced from PubChem (CID 84819083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).