1-benzyl-7-pyridin-3-ylsulfonyl-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one

C20H23N3O3S — CID 171144556

IUPAC1-benzyl-7-pyridin-3-ylsulfonyl-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one
SMILESO=C1CCCC2CN(S(=O)(=O)c3cccnc3)CC2N1Cc1ccccc1
InChIInChI=1S/C20H23N3O3S/c24-20-10-4-8-17-14-22(27(25,26)18-9-5-11-21-12-18)15-19(17)23(20)13-16-6-2-1-3-7-16/h1-3,5-7,9,11-12,17,19H,4,8,10,13-15H2
InChIKeyJKTVMUPDYXEYHE-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.28
Rot. Bonds4

About 1-benzyl-7-pyridin-3-ylsulfonyl-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one

1-benzyl-7-pyridin-3-ylsulfonyl-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one (PubChem CID 171144556) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-benzyl-7-pyridin-3-ylsulfonyl-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one.

Molecular Properties

Compound Name1-benzyl-7-pyridin-3-ylsulfonyl-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one
PubChem CID171144556
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name1-benzyl-7-pyridin-3-ylsulfonyl-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one
SMILESO=C1CCCC2CN(S(=O)(=O)c3cccnc3)CC2N1Cc1ccccc1
InChIInChI=1S/C20H23N3O3S/c24-20-10-4-8-17-14-22(27(25,26)18-9-5-11-21-12-18)15-19(17)23(20)13-16-6-2-1-3-7-16/h1-3,5-7,9,11-12,17,19H,4,8,10,13-15H2
InChIKeyJKTVMUPDYXEYHE-UHFFFAOYSA-N
XLogP2.28
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,3aS,6aS)-1-benzyl-3-methoxy-5-pyridin-3-ylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119834
1-benzyl-7-(3-methylbutanoyl)-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one
CID 171144502
1-pyridin-3-ylsulfonylazetidin-3-ol
CID 63105318
3-[(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)methyl]pyridine
CID 166622070
1-benzylsulfonyl-4-pyridin-3-ylsulfonylpiperazine
CID 55627851
(4aR,8aS)-6-(2-methylpropyl)-1-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 126466664
3-[4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl]sulfonylpyridine
CID 45226112
(3aS,6aS)-5-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97401946
(4aS,7aS)-1,3-dibenzyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-2-one
CID 102209940
2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 86265415
3-(3-pyrrolidin-2-ylpiperidin-1-yl)sulfonylpyridine
CID 60977763
5-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 132597790

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-pyridin-3-ylsulfonyl-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one?
The IUPAC name of 1-benzyl-7-pyridin-3-ylsulfonyl-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one (CID 171144556) is 1-benzyl-7-pyridin-3-ylsulfonyl-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one.
What is the SMILES notation for 1-benzyl-7-pyridin-3-ylsulfonyl-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one?
The canonical SMILES for 1-benzyl-7-pyridin-3-ylsulfonyl-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one is O=C1CCCC2CN(S(=O)(=O)c3cccnc3)CC2N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-7-pyridin-3-ylsulfonyl-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one?
The InChIKey is JKTVMUPDYXEYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c24-20-10-4-8-17-14-22(27(25,26)18-9-5-11-21-12-18)15-19(17)23(20)13-16-6-2-1-3-7-16/h1-3,5-7,9,11-12,17,19H,4,8,10,13-15H2.
What are the key properties of 1-benzyl-7-pyridin-3-ylsulfonyl-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one?
1-benzyl-7-pyridin-3-ylsulfonyl-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one has a molecular weight of 385.49 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-pyridin-3-ylsulfonyl-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one is sourced from PubChem (CID 171144556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).