1,7-ditert-butyl-3,6-dihydro-2H-pyrrolo[2,3-c]azepin-8-one

C16H26N2O — CID 20773231

IUPAC1,7-ditert-butyl-3,6-dihydro-2H-pyrrolo[2,3-c]azepin-8-one
SMILESCC(C)(C)N1CC=CC2=C(C1=O)N(C(C)(C)C)CC2
InChIInChI=1S/C16H26N2O/c1-15(2,3)17-11-9-12-8-7-10-18(16(4,5)6)14(19)13(12)17/h7-8H,9-11H2,1-6H3
InChIKeyGQJCFUFUORCUND-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.94
Rot. Bonds

About 1,7-ditert-butyl-3,6-dihydro-2H-pyrrolo[2,3-c]azepin-8-one

1,7-ditert-butyl-3,6-dihydro-2H-pyrrolo[2,3-c]azepin-8-one (PubChem CID 20773231) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 1,7-ditert-butyl-3,6-dihydro-2H-pyrrolo[2,3-c]azepin-8-one.

Molecular Properties

Compound Name1,7-ditert-butyl-3,6-dihydro-2H-pyrrolo[2,3-c]azepin-8-one
PubChem CID20773231
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name1,7-ditert-butyl-3,6-dihydro-2H-pyrrolo[2,3-c]azepin-8-one
SMILESCC(C)(C)N1CC=CC2=C(C1=O)N(C(C)(C)C)CC2
InChIInChI=1S/C16H26N2O/c1-15(2,3)17-11-9-12-8-7-10-18(16(4,5)6)14(19)13(12)17/h7-8H,9-11H2,1-6H3
InChIKeyGQJCFUFUORCUND-UHFFFAOYSA-N
XLogP2.94
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,7-ditert-butyl-3,4-dihydro-2H-1,7-naphthyridin-8-one
CID 20773087
1,6-Ditert-butyl-2,3-dihydropyrrolo[2,3-c]pyridin-7-one
CID 20773195
N-methyl-N-(5-methylcyclohepta-1,4,6-trien-1-yl)-2-pyrrolidin-1-ylacetamide
CID 67561835
2-(dimethylamino)-1-(4-methylidene-3,7-dihydro-2H-azepin-1-yl)ethanone
CID 117659398
2-(2,3-Dihydrocyclohepta[b]pyrrol-1-yl)acetamide;ethane;molecular hydrogen
CID 155717000
Ethane;[(4-ethenyl-1-methyl-6-oxo-2,3-dihydropyridin-5-yl)-methylamino] thiohypoiodite
CID 171650128
1-ethyl-5-(methylideneamino)-4-[(Z)-prop-1-enyl]-2,3-dihydropyridin-6-one
CID 174246681
1,7-ditert-butyl-6,8-dihydro-3H-pyrrolo[2,3-c]azepin-2-one
CID 20773232
1,7-Ditert-butyl-3,6-dihydropyrrolo[2,3-c]azepine-2,8-dione
CID 20773233
1,8-Ditert-butyl-2,3,4,7-tetrahydropyrido[2,3-c]azepin-9-one
CID 20773236
piperidin-1-yl-(1-prop-2-enyl-5H-cyclohepta[b]pyrrol-2-yl)methanone
CID 143447171
3,5-Dimethyl-1-(3-methylidenepent-4-enyl)-6-(pyrrolidin-1-ylmethyl)pyridin-2-one
CID 143913844

Frequently Asked Questions

What is the IUPAC name of 1,7-ditert-butyl-3,6-dihydro-2H-pyrrolo[2,3-c]azepin-8-one?
The IUPAC name of 1,7-ditert-butyl-3,6-dihydro-2H-pyrrolo[2,3-c]azepin-8-one (CID 20773231) is 1,7-ditert-butyl-3,6-dihydro-2H-pyrrolo[2,3-c]azepin-8-one.
What is the SMILES notation for 1,7-ditert-butyl-3,6-dihydro-2H-pyrrolo[2,3-c]azepin-8-one?
The canonical SMILES for 1,7-ditert-butyl-3,6-dihydro-2H-pyrrolo[2,3-c]azepin-8-one is CC(C)(C)N1CC=CC2=C(C1=O)N(C(C)(C)C)CC2.
What is the InChIKey of 1,7-ditert-butyl-3,6-dihydro-2H-pyrrolo[2,3-c]azepin-8-one?
The InChIKey is GQJCFUFUORCUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-15(2,3)17-11-9-12-8-7-10-18(16(4,5)6)14(19)13(12)17/h7-8H,9-11H2,1-6H3.
What are the key properties of 1,7-ditert-butyl-3,6-dihydro-2H-pyrrolo[2,3-c]azepin-8-one?
1,7-ditert-butyl-3,6-dihydro-2H-pyrrolo[2,3-c]azepin-8-one has a molecular weight of 262.40 g/mol, XLogP of 2.94, 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-dihydro-2H-pyrrolo[2,3-c]azepin-8-one is sourced from PubChem (CID 20773231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).