3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-(trideuteriomethyl)amino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one

C27H34N2O5 — CID 71315294

IUPAC3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-(trideuteriomethyl)amino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
SMILES[2H]C([2H])([2H])N(CCCN1C=Cc2cc(OC)c(OC)cc2CC1=O)C[C@H]1Cc2cc(OC)c(OC)cc21
InChIInChI=1S/C27H34N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h7,10,12-14,16,21H,6,8-9,11,15,17H2,1-5H3/t21-/m1/s1/i1D3
InChIKeyAQSRHFYHXNSUAO-ARURGNRRSA-N
MW469.60 g/mol
LogP3.74
Rot. Bonds11

About 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-(trideuteriomethyl)amino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one

3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-(trideuteriomethyl)amino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one (PubChem CID 71315294) has the molecular formula C27H34N2O5 and a molecular weight of 469.60 g/mol. Its IUPAC name is 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-(trideuteriomethyl)amino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one.

Molecular Properties

Compound Name3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-(trideuteriomethyl)amino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
PubChem CID71315294
Molecular FormulaC27H34N2O5
Molecular Weight469.60 g/mol
Exact Mass469.27
IUPAC Name3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-(trideuteriomethyl)amino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
SMILES[2H]C([2H])([2H])N(CCCN1C=Cc2cc(OC)c(OC)cc2CC1=O)C[C@H]1Cc2cc(OC)c(OC)cc21
InChIInChI=1S/C27H34N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h7,10,12-14,16,21H,6,8-9,11,15,17H2,1-5H3/t21-/m1/s1/i1D3
InChIKeyAQSRHFYHXNSUAO-ARURGNRRSA-N
XLogP3.74
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-(trideuteriomethyl)amino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one with MolForge

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Related Compounds

3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-1,5-dihydro-3-benzazepine-2,4-dione
CID 86282691
3-[3-[[(1S,2Z)-2-[(Z)-2,3-dimethoxybut-2-enylidene]-3-methylidenecyclobutyl]methyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 134409789
3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)propylchloranium
CID 144748292
7,8-dimethoxy-3-pentyl-1H-3-benzazepin-2-one
CID 123825761
3-(3-hydroxypropyl)-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 90268326
3-[3-[5-(3,4-dimethoxyphenyl)pentyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 13319937
3-[3-[[3,4-bis(trideuteriomethoxy)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 76974404
3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 3045381
7,8-dimethoxy-3-[3-[[1-(3-methoxyphenyl)cyclobutyl]methyl-methylamino]propyl]-1H-3-benzazepin-2-one
CID 67849574
3-[2-(1,3-dioxan-2-yl)ethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 11530069
7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1H-3-benzazepin-2-one
CID 70385548
N'-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N'-methylethane-1,2-diamine
CID 68533266

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-(trideuteriomethyl)amino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
The IUPAC name of 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-(trideuteriomethyl)amino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one (CID 71315294) is 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-(trideuteriomethyl)amino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one.
What is the SMILES notation for 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-(trideuteriomethyl)amino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
The canonical SMILES for 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-(trideuteriomethyl)amino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one is [2H]C([2H])([2H])N(CCCN1C=Cc2cc(OC)c(OC)cc2CC1=O)C[C@H]1Cc2cc(OC)c(OC)cc21.
What is the InChIKey of 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-(trideuteriomethyl)amino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
The InChIKey is AQSRHFYHXNSUAO-ARURGNRRSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h7,10,12-14,16,21H,6,8-9,11,15,17H2,1-5H3/t21-/m1/s1/i1D3.
What are the key properties of 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-(trideuteriomethyl)amino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-(trideuteriomethyl)amino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one has a molecular weight of 469.60 g/mol, XLogP of 3.74, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-(trideuteriomethyl)amino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one is sourced from PubChem (CID 71315294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).