7-(7-tert-butyl-1,4-oxazepane-4-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C20H28N2O3 — CID 138009757

IUPAC7-(7-tert-butyl-1,4-oxazepane-4-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC(C)(C)C1CCN(C(=O)c2ccc3c(c2)CCCC(=O)N3)CCO1
InChIInChI=1S/C20H28N2O3/c1-20(2,3)17-9-10-22(11-12-25-17)19(24)15-7-8-16-14(13-15)5-4-6-18(23)21-16/h7-8,13,17H,4-6,9-12H2,1-3H3,(H,21,23)
InChIKeyZBDOGNDIUZGGIJ-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.24
Rot. Bonds1

About 7-(7-tert-butyl-1,4-oxazepane-4-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-(7-tert-butyl-1,4-oxazepane-4-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 138009757) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 7-(7-tert-butyl-1,4-oxazepane-4-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-(7-tert-butyl-1,4-oxazepane-4-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID138009757
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name7-(7-tert-butyl-1,4-oxazepane-4-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC(C)(C)C1CCN(C(=O)c2ccc3c(c2)CCCC(=O)N3)CCO1
InChIInChI=1S/C20H28N2O3/c1-20(2,3)17-9-10-22(11-12-25-17)19(24)15-7-8-16-14(13-15)5-4-6-18(23)21-16/h7-8,13,17H,4-6,9-12H2,1-3H3,(H,21,23)
InChIKeyZBDOGNDIUZGGIJ-UHFFFAOYSA-N
XLogP3.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-(7-tert-butyl-1,4-oxazepane-4-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Related Compounds

6-(3-aminopyrrolidine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 103806132
6-(3-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 103605924
6-[4-(cyclopentanecarbonyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 110807504
6-(3,5-dimethylpiperidine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 86911989
7-(2,2-dimethylbutanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 62677640
6-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 103714923
6-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 95475622
(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)-morpholin-4-ylmethanone
CID 102567774
6-(2-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 13369760
6-(4-butanoylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 110800015
6-chloro-8-methyl-1'-(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108808862
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 18130814

Frequently Asked Questions

What is the IUPAC name of 7-(7-tert-butyl-1,4-oxazepane-4-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-(7-tert-butyl-1,4-oxazepane-4-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 138009757) is 7-(7-tert-butyl-1,4-oxazepane-4-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-(7-tert-butyl-1,4-oxazepane-4-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-(7-tert-butyl-1,4-oxazepane-4-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is CC(C)(C)C1CCN(C(=O)c2ccc3c(c2)CCCC(=O)N3)CCO1.
What is the InChIKey of 7-(7-tert-butyl-1,4-oxazepane-4-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is ZBDOGNDIUZGGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-20(2,3)17-9-10-22(11-12-25-17)19(24)15-7-8-16-14(13-15)5-4-6-18(23)21-16/h7-8,13,17H,4-6,9-12H2,1-3H3,(H,21,23).
What are the key properties of 7-(7-tert-butyl-1,4-oxazepane-4-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-(7-tert-butyl-1,4-oxazepane-4-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 344.46 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-tert-butyl-1,4-oxazepane-4-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 138009757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).