1,7-ditert-butyl-3,6-dihydropyrrolo[2,3-c]azepine-2,8-dione

C16H24N2O2 — CID 20773233

IUPAC1,7-ditert-butyl-3,6-dihydropyrrolo[2,3-c]azepine-2,8-dione
SMILESCC(C)(C)N1CC=CC2=C(C1=O)N(C(C)(C)C)C(=O)C2
InChIInChI=1S/C16H24N2O2/c1-15(2,3)17-9-7-8-11-10-12(19)18(16(4,5)6)13(11)14(17)20/h7-8H,9-10H2,1-6H3
InChIKeyPLYKVGXZWXTOAZ-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.47
Rot. Bonds

About 1,7-ditert-butyl-3,6-dihydropyrrolo[2,3-c]azepine-2,8-dione

1,7-ditert-butyl-3,6-dihydropyrrolo[2,3-c]azepine-2,8-dione (PubChem CID 20773233) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1,7-ditert-butyl-3,6-dihydropyrrolo[2,3-c]azepine-2,8-dione.

Molecular Properties

Compound Name1,7-ditert-butyl-3,6-dihydropyrrolo[2,3-c]azepine-2,8-dione
PubChem CID20773233
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1,7-ditert-butyl-3,6-dihydropyrrolo[2,3-c]azepine-2,8-dione
SMILESCC(C)(C)N1CC=CC2=C(C1=O)N(C(C)(C)C)C(=O)C2
InChIInChI=1S/C16H24N2O2/c1-15(2,3)17-9-7-8-11-10-12(19)18(16(4,5)6)13(11)14(17)20/h7-8H,9-10H2,1-6H3
InChIKeyPLYKVGXZWXTOAZ-UHFFFAOYSA-N
XLogP2.47
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,7-ditert-butyl-3,6-dihydro-2H-pyrrolo[2,3-c]azepin-8-one
CID 20773231
(3E)-2-propyl-3-propylidene-8H-cyclohepta[c]pyrrol-1-one
CID 142110493
1-[[2-(1,3-dioxo-8H-cyclohepta[c]pyrrol-2-yl)acetyl]-propylamino]ethylboronic acid
CID 143334734
2-[[2-(dimethylamino)acetyl]amino]-N,N,3-trimethylcyclopenta-1,3-diene-1-carboxamide
CID 177002207
1,6-ditert-butyl-3H-pyrrolo[2,3-c]pyridine-2,7-dione
CID 20773196
1,7-ditert-butyl-6,8-dihydro-3H-pyrrolo[2,3-c]azepin-2-one
CID 20773232
1,8-Ditert-butyl-2,3,4,7-tetrahydropyrido[2,3-c]azepin-9-one
CID 20773236
1,8-ditert-butyl-3,7-dihydro-2H-pyrido[2,3-c]azepine-4,9-dione
CID 20773237

Frequently Asked Questions

What is the IUPAC name of 1,7-ditert-butyl-3,6-dihydropyrrolo[2,3-c]azepine-2,8-dione?
The IUPAC name of 1,7-ditert-butyl-3,6-dihydropyrrolo[2,3-c]azepine-2,8-dione (CID 20773233) is 1,7-ditert-butyl-3,6-dihydropyrrolo[2,3-c]azepine-2,8-dione.
What is the SMILES notation for 1,7-ditert-butyl-3,6-dihydropyrrolo[2,3-c]azepine-2,8-dione?
The canonical SMILES for 1,7-ditert-butyl-3,6-dihydropyrrolo[2,3-c]azepine-2,8-dione is CC(C)(C)N1CC=CC2=C(C1=O)N(C(C)(C)C)C(=O)C2.
What is the InChIKey of 1,7-ditert-butyl-3,6-dihydropyrrolo[2,3-c]azepine-2,8-dione?
The InChIKey is PLYKVGXZWXTOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-15(2,3)17-9-7-8-11-10-12(19)18(16(4,5)6)13(11)14(17)20/h7-8H,9-10H2,1-6H3.
What are the key properties of 1,7-ditert-butyl-3,6-dihydropyrrolo[2,3-c]azepine-2,8-dione?
1,7-ditert-butyl-3,6-dihydropyrrolo[2,3-c]azepine-2,8-dione has a molecular weight of 276.38 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-ditert-butyl-3,6-dihydropyrrolo[2,3-c]azepine-2,8-dione is sourced from PubChem (CID 20773233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).