1,8-ditert-butyl-2,3,4,7-tetrahydropyrido[2,3-c]azepin-9-one

C17H28N2O — CID 20773236

IUPAC1,8-ditert-butyl-2,3,4,7-tetrahydropyrido[2,3-c]azepin-9-one
SMILESCC(C)(C)N1CC=CC2=C(C1=O)N(C(C)(C)C)CCC2
InChIInChI=1S/C17H28N2O/c1-16(2,3)18-11-7-9-13-10-8-12-19(17(4,5)6)15(20)14(13)18/h8,10H,7,9,11-12H2,1-6H3
InChIKeyWSOHSLNHIBQRFH-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.33
Rot. Bonds

About 1,8-ditert-butyl-2,3,4,7-tetrahydropyrido[2,3-c]azepin-9-one

1,8-ditert-butyl-2,3,4,7-tetrahydropyrido[2,3-c]azepin-9-one (PubChem CID 20773236) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 1,8-ditert-butyl-2,3,4,7-tetrahydropyrido[2,3-c]azepin-9-one.

Molecular Properties

Compound Name1,8-ditert-butyl-2,3,4,7-tetrahydropyrido[2,3-c]azepin-9-one
PubChem CID20773236
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name1,8-ditert-butyl-2,3,4,7-tetrahydropyrido[2,3-c]azepin-9-one
SMILESCC(C)(C)N1CC=CC2=C(C1=O)N(C(C)(C)C)CCC2
InChIInChI=1S/C17H28N2O/c1-16(2,3)18-11-7-9-13-10-8-12-19(17(4,5)6)15(20)14(13)18/h8,10H,7,9,11-12H2,1-6H3
InChIKeyWSOHSLNHIBQRFH-UHFFFAOYSA-N
XLogP3.33
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-{[[2-(1-azepanyl)-2-oxoethyl](methyl)amino]methyl}-1-ethyl-2(1H)-pyridinone
CID 53191754
(9aS)-5-amino-3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one
CID 20589651
(9aS)-5-amino-3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one
CID 20589652
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
1,7-ditert-butyl-3,6-dihydro-2H-pyrrolo[2,3-c]azepin-8-one
CID 20773231
5-amino-3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one
CID 22393012
5-amino-3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one
CID 22393033
N-methyl-N-(5-methylcyclohepta-1,4,6-trien-1-yl)-2-piperidin-1-ylacetamide
CID 67562994
(12Z)-2-methyl-11-methylidene-7,8,9,10-tetrahydro-6H-pyrazino[1,2-a]azonin-1-one
CID 117810110
4-Methyl-1-(4-methylidenehept-2-en-3-yl)piperazin-2-one
CID 123163660
2-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)-3-methyl-N-pentylbut-2-enamide
CID 129084014

Frequently Asked Questions

What is the IUPAC name of 1,8-ditert-butyl-2,3,4,7-tetrahydropyrido[2,3-c]azepin-9-one?
The IUPAC name of 1,8-ditert-butyl-2,3,4,7-tetrahydropyrido[2,3-c]azepin-9-one (CID 20773236) is 1,8-ditert-butyl-2,3,4,7-tetrahydropyrido[2,3-c]azepin-9-one.
What is the SMILES notation for 1,8-ditert-butyl-2,3,4,7-tetrahydropyrido[2,3-c]azepin-9-one?
The canonical SMILES for 1,8-ditert-butyl-2,3,4,7-tetrahydropyrido[2,3-c]azepin-9-one is CC(C)(C)N1CC=CC2=C(C1=O)N(C(C)(C)C)CCC2.
What is the InChIKey of 1,8-ditert-butyl-2,3,4,7-tetrahydropyrido[2,3-c]azepin-9-one?
The InChIKey is WSOHSLNHIBQRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-16(2,3)18-11-7-9-13-10-8-12-19(17(4,5)6)15(20)14(13)18/h8,10H,7,9,11-12H2,1-6H3.
What are the key properties of 1,8-ditert-butyl-2,3,4,7-tetrahydropyrido[2,3-c]azepin-9-one?
1,8-ditert-butyl-2,3,4,7-tetrahydropyrido[2,3-c]azepin-9-one has a molecular weight of 276.42 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-ditert-butyl-2,3,4,7-tetrahydropyrido[2,3-c]azepin-9-one is sourced from PubChem (CID 20773236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).