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

C17H28N2O — CID 20773235

IUPAC1,8-ditert-butyl-2,3,7,9-tetrahydropyrido[2,3-c]azepin-4-one
SMILESCC(C)(C)N1CC=CC2=C(C1)N(C(C)(C)C)CCC2=O
InChIInChI=1S/C17H28N2O/c1-16(2,3)18-10-7-8-13-14(12-18)19(17(4,5)6)11-9-15(13)20/h7-8H,9-12H2,1-6H3
InChIKeyIUOVDWFARXYVGP-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.98
Rot. Bonds

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

1,8-ditert-butyl-2,3,7,9-tetrahydropyrido[2,3-c]azepin-4-one (PubChem CID 20773235) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 1,8-ditert-butyl-2,3,7,9-tetrahydropyrido[2,3-c]azepin-4-one.

Molecular Properties

Compound Name1,8-ditert-butyl-2,3,7,9-tetrahydropyrido[2,3-c]azepin-4-one
PubChem CID20773235
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name1,8-ditert-butyl-2,3,7,9-tetrahydropyrido[2,3-c]azepin-4-one
SMILESCC(C)(C)N1CC=CC2=C(C1)N(C(C)(C)C)CCC2=O
InChIInChI=1S/C17H28N2O/c1-16(2,3)18-10-7-8-13-14(12-18)19(17(4,5)6)11-9-15(13)20/h7-8H,9-12H2,1-6H3
InChIKeyIUOVDWFARXYVGP-UHFFFAOYSA-N
XLogP2.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,7-ditert-butyl-3,8-dihydro-2H-1,7-naphthyridin-4-one
CID 20773088
6-[(1Z)-buta-1,3-dienyl]-1,2,5-trimethyl-2,3-dihydropyridin-4-one;ethane
CID 142863538
ethane;1,2,5-trimethyl-6-[(Z)-prop-1-enyl]-2,3-dihydropyridin-4-one
CID 142959923
N,N-dimethylmethanamine;ethane;1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione
CID 143587859
(2E,3E)-3-ethylidene-1,7,7-trimethyl-2-propylidenecyclohepta[b]pyridin-4-one
CID 143903543
(2E,3E)-6-(aminomethyl)-2-ethylidene-1-methyl-3-prop-2-enylidenepyridin-4-one;ethane
CID 145351235
ethane;(1E)-1-ethylidene-3-methyl-9-[(Z)-prop-1-enyl]-7,8-dihydro-6H-quinolizin-2-one
CID 169152773
(9E)-9-[(Z)-but-2-enylidene]-1,2,4,7-tetramethyl-3,4-dihydropyrido[1,2-a]pyrazin-8-one;ethane
CID 169152871
ethane;(3E,4E)-4-ethylidene-1-methyl-3-prop-2-enylidenequinolizin-2-one
CID 169153001
(8E)-6-methyl-1-[(Z)-prop-1-enyl]-8-prop-2-enylidene-2,3-dihydroindolizin-7-one
CID 169153039
1,8-ditert-butyl-3,7-dihydro-2H-pyrido[2,3-c]azepine-4,9-dione
CID 20773237
3-(4-Hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one
CID 70477262

Frequently Asked Questions

What is the IUPAC name of 1,8-ditert-butyl-2,3,7,9-tetrahydropyrido[2,3-c]azepin-4-one?
The IUPAC name of 1,8-ditert-butyl-2,3,7,9-tetrahydropyrido[2,3-c]azepin-4-one (CID 20773235) is 1,8-ditert-butyl-2,3,7,9-tetrahydropyrido[2,3-c]azepin-4-one.
What is the SMILES notation for 1,8-ditert-butyl-2,3,7,9-tetrahydropyrido[2,3-c]azepin-4-one?
The canonical SMILES for 1,8-ditert-butyl-2,3,7,9-tetrahydropyrido[2,3-c]azepin-4-one is CC(C)(C)N1CC=CC2=C(C1)N(C(C)(C)C)CCC2=O.
What is the InChIKey of 1,8-ditert-butyl-2,3,7,9-tetrahydropyrido[2,3-c]azepin-4-one?
The InChIKey is IUOVDWFARXYVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-16(2,3)18-10-7-8-13-14(12-18)19(17(4,5)6)11-9-15(13)20/h7-8H,9-12H2,1-6H3.
What are the key properties of 1,8-ditert-butyl-2,3,7,9-tetrahydropyrido[2,3-c]azepin-4-one?
1,8-ditert-butyl-2,3,7,9-tetrahydropyrido[2,3-c]azepin-4-one has a molecular weight of 276.42 g/mol, XLogP of 2.98, 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-2,3,7,9-tetrahydropyrido[2,3-c]azepin-4-one is sourced from PubChem (CID 20773235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).