1,8-ditert-butyl-3,7-dihydro-2H-pyrido[2,3-c]azepine-4,9-dione

C17H26N2O2 — CID 20773237

IUPAC1,8-ditert-butyl-3,7-dihydro-2H-pyrido[2,3-c]azepine-4,9-dione
SMILESCC(C)(C)N1CC=CC2=C(C1=O)N(C(C)(C)C)CCC2=O
InChIInChI=1S/C17H26N2O2/c1-16(2,3)18-11-9-13(20)12-8-7-10-19(17(4,5)6)15(21)14(12)18/h7-8H,9-11H2,1-6H3
InChIKeyUYULYXOQXYXKMH-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.51
Rot. Bonds

About 1,8-ditert-butyl-3,7-dihydro-2H-pyrido[2,3-c]azepine-4,9-dione

1,8-ditert-butyl-3,7-dihydro-2H-pyrido[2,3-c]azepine-4,9-dione (PubChem CID 20773237) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1,8-ditert-butyl-3,7-dihydro-2H-pyrido[2,3-c]azepine-4,9-dione.

Molecular Properties

Compound Name1,8-ditert-butyl-3,7-dihydro-2H-pyrido[2,3-c]azepine-4,9-dione
PubChem CID20773237
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1,8-ditert-butyl-3,7-dihydro-2H-pyrido[2,3-c]azepine-4,9-dione
SMILESCC(C)(C)N1CC=CC2=C(C1=O)N(C(C)(C)C)CCC2=O
InChIInChI=1S/C17H26N2O2/c1-16(2,3)18-11-9-13(20)12-8-7-10-19(17(4,5)6)15(21)14(12)18/h7-8H,9-11H2,1-6H3
InChIKeyUYULYXOQXYXKMH-UHFFFAOYSA-N
XLogP2.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,7-Ditert-butyl-2,3-dihydro-1,7-naphthyridine-4,8-dione
CID 20773084
4-acetyl-N-ethyl-1-methyl-N-(2-methylbut-2-enyl)-2H-pyridine-6-carboxamide
CID 123653952
6-Acetyl-1-[5-(dimethylamino)pentan-2-yl]-3,5-dimethylpyridin-2-one
CID 174150834
1,7-Ditert-butyl-3,6-dihydropyrrolo[2,3-c]azepine-2,8-dione
CID 20773233
1,8-Ditert-butyl-2,3,7,9-tetrahydropyrido[2,3-c]azepin-4-one
CID 20773235
1,8-Ditert-butyl-2,3,4,7-tetrahydropyrido[2,3-c]azepin-9-one
CID 20773236
3-Acetyl-1-[2-(azepan-1-yl)-2-oxoethyl]-6-methylpyridin-2-one
CID 82064693
2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-N,N-dipropylacetamide
CID 82064695

Frequently Asked Questions

What is the IUPAC name of 1,8-ditert-butyl-3,7-dihydro-2H-pyrido[2,3-c]azepine-4,9-dione?
The IUPAC name of 1,8-ditert-butyl-3,7-dihydro-2H-pyrido[2,3-c]azepine-4,9-dione (CID 20773237) is 1,8-ditert-butyl-3,7-dihydro-2H-pyrido[2,3-c]azepine-4,9-dione.
What is the SMILES notation for 1,8-ditert-butyl-3,7-dihydro-2H-pyrido[2,3-c]azepine-4,9-dione?
The canonical SMILES for 1,8-ditert-butyl-3,7-dihydro-2H-pyrido[2,3-c]azepine-4,9-dione is CC(C)(C)N1CC=CC2=C(C1=O)N(C(C)(C)C)CCC2=O.
What is the InChIKey of 1,8-ditert-butyl-3,7-dihydro-2H-pyrido[2,3-c]azepine-4,9-dione?
The InChIKey is UYULYXOQXYXKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-16(2,3)18-11-9-13(20)12-8-7-10-19(17(4,5)6)15(21)14(12)18/h7-8H,9-11H2,1-6H3.
What are the key properties of 1,8-ditert-butyl-3,7-dihydro-2H-pyrido[2,3-c]azepine-4,9-dione?
1,8-ditert-butyl-3,7-dihydro-2H-pyrido[2,3-c]azepine-4,9-dione has a molecular weight of 290.41 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-ditert-butyl-3,7-dihydro-2H-pyrido[2,3-c]azepine-4,9-dione is sourced from PubChem (CID 20773237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).