1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one

C16H21NO — CID 78090939

IUPAC1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
SMILESO=C1CCCCC2C1CCN2Cc1ccccc1
InChIInChI=1S/C16H21NO/c18-16-9-5-4-8-15-14(16)10-11-17(15)12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2
InChIKeyAYGYFNNXABZJGF-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.02
Rot. Bonds2

About 1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one

1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one (PubChem CID 78090939) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one.

Molecular Properties

Compound Name1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
PubChem CID78090939
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
SMILESO=C1CCCCC2C1CCN2Cc1ccccc1
InChIInChI=1S/C16H21NO/c18-16-9-5-4-8-15-14(16)10-11-17(15)12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2
InChIKeyAYGYFNNXABZJGF-UHFFFAOYSA-N
XLogP3.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one with MolForge

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Related Compounds

(3aS,7aS)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one
CID 86591295
(2S)-2-[(2S)-1-benzylazepan-2-yl]cyclopentan-1-one
CID 99978810
(4aR,7aR)-1-benzyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one
CID 7200726
2-[1-[(2-chlorophenyl)methyl]piperidin-2-yl]cyclohexan-1-one
CID 79541000
2-[1-[(2-fluorophenyl)methyl]piperidin-2-yl]cyclohexan-1-one
CID 79536827
2-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]cyclopentan-1-one
CID 82917495
2-[1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 79543724
(3aR,8aR)-1-benzyl-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
CID 84819083
(3aS,8aR)-2-benzyl-1,3,3a,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-4-one
CID 98010274
2-(2-aminoethyl)-1-benzylazepan-3-one
CID 83488222
2-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 107881215
2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one
CID 102855965

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one?
The IUPAC name of 1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one (CID 78090939) is 1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one.
What is the SMILES notation for 1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one?
The canonical SMILES for 1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one is O=C1CCCCC2C1CCN2Cc1ccccc1.
What is the InChIKey of 1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one?
The InChIKey is AYGYFNNXABZJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c18-16-9-5-4-8-15-14(16)10-11-17(15)12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2.
What are the key properties of 1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one?
1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one has a molecular weight of 243.35 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one is sourced from PubChem (CID 78090939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).