7-(benzhydrylideneamino)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,5-dihydro-1H-3-benzazepin-4-one

C41H42N2O2Si — CID 168876654

IUPAC7-(benzhydrylideneamino)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCC(C)(C)[Si](OCCN1CCc2ccc(N=C(c3ccccc3)c3ccccc3)cc2CC1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H42N2O2Si/c1-41(2,3)46(37-20-12-6-13-21-37,38-22-14-7-15-23-38)45-29-28-43-27-26-32-24-25-36(30-35(32)31-39(43)44)42-40(33-16-8-4-9-17-33)34-18-10-5-11-19-34/h4-25,30H,26-29,31H2,1-3H3
InChIKeyBNXOMTMWBWLSEM-UHFFFAOYSA-N
MW622.89 g/mol
LogP7.36
Rot. Bonds9

About 7-(benzhydrylideneamino)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,5-dihydro-1H-3-benzazepin-4-one

7-(benzhydrylideneamino)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,5-dihydro-1H-3-benzazepin-4-one (PubChem CID 168876654) has the molecular formula C41H42N2O2Si and a molecular weight of 622.89 g/mol. Its IUPAC name is 7-(benzhydrylideneamino)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,5-dihydro-1H-3-benzazepin-4-one.

Molecular Properties

Compound Name7-(benzhydrylideneamino)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,5-dihydro-1H-3-benzazepin-4-one
PubChem CID168876654
Molecular FormulaC41H42N2O2Si
Molecular Weight622.89 g/mol
Exact Mass622.30
IUPAC Name7-(benzhydrylideneamino)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCC(C)(C)[Si](OCCN1CCc2ccc(N=C(c3ccccc3)c3ccccc3)cc2CC1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H42N2O2Si/c1-41(2,3)46(37-20-12-6-13-21-37,38-22-14-7-15-23-38)45-29-28-43-27-26-32-24-25-36(30-35(32)31-39(43)44)42-40(33-16-8-4-9-17-33)34-18-10-5-11-19-34/h4-25,30H,26-29,31H2,1-3H3
InChIKeyBNXOMTMWBWLSEM-UHFFFAOYSA-N
XLogP7.36
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.89
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-bromopropyl)piperazin-1-yl]ethoxy-tert-butyl-diphenylsilane
CID 53423592
tert-butyl-diphenyl-(4-phenylpent-4-enoxy)silane
CID 71605136
3-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]-1-methylpiperidin-4-one
CID 178089202
5-[tert-butyl(diphenyl)silyl]oxy-2-methylidenepentanal
CID 10665724
tert-butyl-(2-nitroethoxy)-diphenylsilane
CID 14974754
N-[(2S)-2-ethyl-2,3-dihydro-1H-inden-5-yl]-1,1-diphenylmethanimine
CID 91806437
tert-butyl-but-3-ynoxy-diphenylsilane;but-3-yn-1-ol
CID 160529353
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylic acid
CID 22169739
3-[tert-butyl(diphenyl)silyl]oxypropan-1-ol;propane-1,3-diol
CID 161331009
2-[4-[2-(4-bromo-2-chlorophenoxy)ethyl]piperazin-1-yl]ethoxy-tert-butyl-diphenylsilane
CID 91800460
2-[2-(2-bromoethoxy)ethyl]-6-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 10676150
4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxopiperidin-4-yl]benzoic acid
CID 90367853

Frequently Asked Questions

What is the IUPAC name of 7-(benzhydrylideneamino)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,5-dihydro-1H-3-benzazepin-4-one?
The IUPAC name of 7-(benzhydrylideneamino)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,5-dihydro-1H-3-benzazepin-4-one (CID 168876654) is 7-(benzhydrylideneamino)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,5-dihydro-1H-3-benzazepin-4-one.
What is the SMILES notation for 7-(benzhydrylideneamino)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,5-dihydro-1H-3-benzazepin-4-one?
The canonical SMILES for 7-(benzhydrylideneamino)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,5-dihydro-1H-3-benzazepin-4-one is CC(C)(C)[Si](OCCN1CCc2ccc(N=C(c3ccccc3)c3ccccc3)cc2CC1=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 7-(benzhydrylideneamino)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,5-dihydro-1H-3-benzazepin-4-one?
The InChIKey is BNXOMTMWBWLSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N2O2Si/c1-41(2,3)46(37-20-12-6-13-21-37,38-22-14-7-15-23-38)45-29-28-43-27-26-32-24-25-36(30-35(32)31-39(43)44)42-40(33-16-8-4-9-17-33)34-18-10-5-11-19-34/h4-25,30H,26-29,31H2,1-3H3.
What are the key properties of 7-(benzhydrylideneamino)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,5-dihydro-1H-3-benzazepin-4-one?
7-(benzhydrylideneamino)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,5-dihydro-1H-3-benzazepin-4-one has a molecular weight of 622.89 g/mol, XLogP of 7.36, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzhydrylideneamino)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,5-dihydro-1H-3-benzazepin-4-one is sourced from PubChem (CID 168876654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).