3-[3-[[[3,4-bis(trideuteriomethoxy)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-dideuteriomethyl]-methylamino]-3,3-dideuteriopropyl]-4,4,5,5-tetradeuterio-7,8-dimethoxy-1H-3-benzazepin-2-one

C27H36N2O5 — CID 44601218

IUPAC3-[3-[[[3,4-bis(trideuteriomethoxy)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-dideuteriomethyl]-methylamino]-3,3-dideuteriopropyl]-4,4,5,5-tetradeuterio-7,8-dimethoxy-1H-3-benzazepin-2-one
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C(C([2H])([2H])N(C)C([2H])([2H])CCN1C(=O)Cc3cc(OC)c(OC)cc3C([2H])([2H])C1([2H])[2H])C2
InChIInChI=1S/C27H36N2O5/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/h12-14,16,21H,6-11,15,17H2,1-5H3/i4D3,5D3,7D2,8D2,10D2,17D2
InChIKeyACRHBAYQBXXRTO-NYAGMXIVSA-N
MW482.68 g/mol
LogP3.31
Rot. Bonds12

About 3-[3-[[[3,4-bis(trideuteriomethoxy)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-dideuteriomethyl]-methylamino]-3,3-dideuteriopropyl]-4,4,5,5-tetradeuterio-7,8-dimethoxy-1H-3-benzazepin-2-one

3-[3-[[[3,4-bis(trideuteriomethoxy)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-dideuteriomethyl]-methylamino]-3,3-dideuteriopropyl]-4,4,5,5-tetradeuterio-7,8-dimethoxy-1H-3-benzazepin-2-one (PubChem CID 44601218) has the molecular formula C27H36N2O5 and a molecular weight of 482.68 g/mol. Its IUPAC name is 3-[3-[[[3,4-bis(trideuteriomethoxy)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-dideuteriomethyl]-methylamino]-3,3-dideuteriopropyl]-4,4,5,5-tetradeuterio-7,8-dimethoxy-1H-3-benzazepin-2-one.

Molecular Properties

Compound Name3-[3-[[[3,4-bis(trideuteriomethoxy)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-dideuteriomethyl]-methylamino]-3,3-dideuteriopropyl]-4,4,5,5-tetradeuterio-7,8-dimethoxy-1H-3-benzazepin-2-one
PubChem CID44601218
Molecular FormulaC27H36N2O5
Molecular Weight482.68 g/mol
Exact Mass482.35
IUPAC Name3-[3-[[[3,4-bis(trideuteriomethoxy)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-dideuteriomethyl]-methylamino]-3,3-dideuteriopropyl]-4,4,5,5-tetradeuterio-7,8-dimethoxy-1H-3-benzazepin-2-one
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C(C([2H])([2H])N(C)C([2H])([2H])CCN1C(=O)Cc3cc(OC)c(OC)cc3C([2H])([2H])C1([2H])[2H])C2
InChIInChI=1S/C27H36N2O5/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/h12-14,16,21H,6-11,15,17H2,1-5H3/i4D3,5D3,7D2,8D2,10D2,17D2
InChIKeyACRHBAYQBXXRTO-NYAGMXIVSA-N
XLogP3.31
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.68
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-[[[3,4-bis(trideuteriomethoxy)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-dideuteriomethyl]-methylamino]-3,3-dideuteriopropyl]-4,4,5,5-tetradeuterio-7,8-dimethoxy-1H-3-benzazepin-2-one with MolForge

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Related Compounds

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
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-[[(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
(3S,11bS)-4,4,6,6,7,7-hexadeuterio-10-methoxy-3-(1,1,3,3,3-pentadeuterio-2-hydroxy-2-methylpropyl)-9-(trideuteriomethoxy)-3,11b-dihydro-1H-benzo[a]quinolizin-2-one
CID 162068798
1-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N,N-dimethylmethanamine
CID 175747114
7-(iodomethyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene
CID 46849743
2-(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile
CID 19092198
7-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl]-2,3-dimethoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
CID 175678619
(7S)-3,4-dimethoxy-7-propylbicyclo[4.2.0]octa-1,3,5-triene
CID 147197844
3-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]propan-1-amine
CID 68972528
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-[[[3,4-bis(trideuteriomethoxy)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-dideuteriomethyl]-methylamino]-3,3-dideuteriopropyl]-4,4,5,5-tetradeuterio-7,8-dimethoxy-1H-3-benzazepin-2-one?
The IUPAC name of 3-[3-[[[3,4-bis(trideuteriomethoxy)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-dideuteriomethyl]-methylamino]-3,3-dideuteriopropyl]-4,4,5,5-tetradeuterio-7,8-dimethoxy-1H-3-benzazepin-2-one (CID 44601218) is 3-[3-[[[3,4-bis(trideuteriomethoxy)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-dideuteriomethyl]-methylamino]-3,3-dideuteriopropyl]-4,4,5,5-tetradeuterio-7,8-dimethoxy-1H-3-benzazepin-2-one.
What is the SMILES notation for 3-[3-[[[3,4-bis(trideuteriomethoxy)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-dideuteriomethyl]-methylamino]-3,3-dideuteriopropyl]-4,4,5,5-tetradeuterio-7,8-dimethoxy-1H-3-benzazepin-2-one?
The canonical SMILES for 3-[3-[[[3,4-bis(trideuteriomethoxy)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-dideuteriomethyl]-methylamino]-3,3-dideuteriopropyl]-4,4,5,5-tetradeuterio-7,8-dimethoxy-1H-3-benzazepin-2-one is [2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C(C([2H])([2H])N(C)C([2H])([2H])CCN1C(=O)Cc3cc(OC)c(OC)cc3C([2H])([2H])C1([2H])[2H])C2.
What is the InChIKey of 3-[3-[[[3,4-bis(trideuteriomethoxy)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-dideuteriomethyl]-methylamino]-3,3-dideuteriopropyl]-4,4,5,5-tetradeuterio-7,8-dimethoxy-1H-3-benzazepin-2-one?
The InChIKey is ACRHBAYQBXXRTO-NYAGMXIVSA-N. The full InChI is InChI=1S/C27H36N2O5/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/h12-14,16,21H,6-11,15,17H2,1-5H3/i4D3,5D3,7D2,8D2,10D2,17D2.
What are the key properties of 3-[3-[[[3,4-bis(trideuteriomethoxy)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-dideuteriomethyl]-methylamino]-3,3-dideuteriopropyl]-4,4,5,5-tetradeuterio-7,8-dimethoxy-1H-3-benzazepin-2-one?
3-[3-[[[3,4-bis(trideuteriomethoxy)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-dideuteriomethyl]-methylamino]-3,3-dideuteriopropyl]-4,4,5,5-tetradeuterio-7,8-dimethoxy-1H-3-benzazepin-2-one has a molecular weight of 482.68 g/mol, XLogP of 3.31, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[3,4-bis(trideuteriomethoxy)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-dideuteriomethyl]-methylamino]-3,3-dideuteriopropyl]-4,4,5,5-tetradeuterio-7,8-dimethoxy-1H-3-benzazepin-2-one is sourced from PubChem (CID 44601218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).