tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate

C24H26N2O4 — CID 10811316

IUPACtert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCCc2cc(OCc3ccc(C#N)cc3)ccc2C1=O
InChIInChI=1S/C24H26N2O4/c1-24(2,3)30-22(27)15-26-12-4-5-19-13-20(10-11-21(19)23(26)28)29-16-18-8-6-17(14-25)7-9-18/h6-11,13H,4-5,12,15-16H2,1-3H3
InChIKeyVETJHWQJTVHOQG-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.87
Rot. Bonds5

About tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate

tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate (PubChem CID 10811316) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate
PubChem CID10811316
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Nametert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCCc2cc(OCc3ccc(C#N)cc3)ccc2C1=O
InChIInChI=1S/C24H26N2O4/c1-24(2,3)30-22(27)15-26-12-4-5-19-13-20(10-11-21(19)23(26)28)29-16-18-8-6-17(14-25)7-9-18/h6-11,13H,4-5,12,15-16H2,1-3H3
InChIKeyVETJHWQJTVHOQG-UHFFFAOYSA-N
XLogP3.87
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10739260
tert-butyl 2-[6-[2-(4-cyanophenyl)ethoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10763865
tert-butyl 2-[7-[[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate
CID 10577968
4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)benzonitrile
CID 61398915
butyl 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]octanoate
CID 152590410
tert-butyl N-[(Z)-2-[[2-(4-cyanophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 155349003
tert-butyl 2-[6-[2-(4-carbamothioylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10574157
3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]nonanoic acid
CID 69038933
3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-ethoxyhexanoic acid
CID 69037843
ethyl 2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 69037826
tert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate
CID 70059435
2-ethyl-7-[2-(fluoromethylidene)butoxy]-4,5-dihydro-3H-2-benzazepin-1-one
CID 160534740

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate?
The IUPAC name of tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate (CID 10811316) is tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate is CC(C)(C)OC(=O)CN1CCCc2cc(OCc3ccc(C#N)cc3)ccc2C1=O.
What is the InChIKey of tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate?
The InChIKey is VETJHWQJTVHOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-24(2,3)30-22(27)15-26-12-4-5-19-13-20(10-11-21(19)23(26)28)29-16-18-8-6-17(14-25)7-9-18/h6-11,13H,4-5,12,15-16H2,1-3H3.
What are the key properties of tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate?
tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate has a molecular weight of 406.48 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate is sourced from PubChem (CID 10811316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).