1-[1-[[8-(3,4-dimethoxyphenyl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-4,5-dimethyl-5H-2-benzazepin-3-yl]-N,N-dimethylmethanamine

C37H46N2O4 — CID 123824060

IUPAC1-[1-[[8-(3,4-dimethoxyphenyl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-4,5-dimethyl-5H-2-benzazepin-3-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc2c(c1)C(C)C(C)=C(CN(C)C)N=C2CC1CCOc2ccc(-c3ccc(OC)c(OC)c3)cc2CC1C
InChIInChI=1S/C37H46N2O4/c1-23-17-29-18-27(28-10-14-36(41-7)37(20-28)42-8)9-13-35(29)43-16-15-26(23)19-33-31-12-11-30(40-6)21-32(31)24(2)25(3)34(38-33)22-39(4)5/h9-14,18,20-21,23-24,26H,15-17,19,22H2,1-8H3
InChIKeyUAOBBMIFMVIUMP-UHFFFAOYSA-N
MW582.79 g/mol
LogP7.79
Rot. Bonds8

About 1-[1-[[8-(3,4-dimethoxyphenyl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-4,5-dimethyl-5H-2-benzazepin-3-yl]-N,N-dimethylmethanamine

1-[1-[[8-(3,4-dimethoxyphenyl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-4,5-dimethyl-5H-2-benzazepin-3-yl]-N,N-dimethylmethanamine (PubChem CID 123824060) has the molecular formula C37H46N2O4 and a molecular weight of 582.79 g/mol. Its IUPAC name is 1-[1-[[8-(3,4-dimethoxyphenyl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-4,5-dimethyl-5H-2-benzazepin-3-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[1-[[8-(3,4-dimethoxyphenyl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-4,5-dimethyl-5H-2-benzazepin-3-yl]-N,N-dimethylmethanamine
PubChem CID123824060
Molecular FormulaC37H46N2O4
Molecular Weight582.79 g/mol
Exact Mass582.35
IUPAC Name1-[1-[[8-(3,4-dimethoxyphenyl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-4,5-dimethyl-5H-2-benzazepin-3-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc2c(c1)C(C)C(C)=C(CN(C)C)N=C2CC1CCOc2ccc(-c3ccc(OC)c(OC)c3)cc2CC1C
InChIInChI=1S/C37H46N2O4/c1-23-17-29-18-27(28-10-14-36(41-7)37(20-28)42-8)9-13-35(29)43-16-15-26(23)19-33-31-12-11-30(40-6)21-32(31)24(2)25(3)34(38-33)22-39(4)5/h9-14,18,20-21,23-24,26H,15-17,19,22H2,1-8H3
InChIKeyUAOBBMIFMVIUMP-UHFFFAOYSA-N
XLogP7.79
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.79
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-[[8-(3,4-dimethoxyphenyl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-4,5-dimethyl-5H-2-benzazepin-3-yl]-N,N-dimethylmethanamine with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[4-[(7-methoxy-3,4,5-trimethyl-4H-2-benzazepin-1-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]phenyl]-3-methylurea
CID 123798366
4-[[8-(1H-indazol-5-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-2-methylquinazoline
CID 90701646
7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-4-amine
CID 82605158
2-(2,3-dihydro-1-benzofuran-5-yl)-4-methoxyphenol
CID 104707410
ethane;1-(6-methoxynaphthalen-2-yl)-N,N-dimethylmethanamine
CID 142950158
1-(3,4-dimethoxyphenyl)-5-ethyl-7-methoxy-4-methyl-5H-2,3-benzodiazepine;ethane
CID 142904993
(5S,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2,5-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25322781
1-(3,4-dimethoxyphenyl)-N-[[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylmethanamine
CID 25281519
ethyl 2-(6-methoxy-3,4-dihydro-2H-chromen-4-yl)acetate
CID 14330292
4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-1H-pyrazolo[3,4-d]pyrimidine
CID 123742855
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-methylethanamine;hydrochloride
CID 3029793
N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578299

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[8-(3,4-dimethoxyphenyl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-4,5-dimethyl-5H-2-benzazepin-3-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[1-[[8-(3,4-dimethoxyphenyl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-4,5-dimethyl-5H-2-benzazepin-3-yl]-N,N-dimethylmethanamine (CID 123824060) is 1-[1-[[8-(3,4-dimethoxyphenyl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-4,5-dimethyl-5H-2-benzazepin-3-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[1-[[8-(3,4-dimethoxyphenyl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-4,5-dimethyl-5H-2-benzazepin-3-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[1-[[8-(3,4-dimethoxyphenyl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-4,5-dimethyl-5H-2-benzazepin-3-yl]-N,N-dimethylmethanamine is COc1ccc2c(c1)C(C)C(C)=C(CN(C)C)N=C2CC1CCOc2ccc(-c3ccc(OC)c(OC)c3)cc2CC1C.
What is the InChIKey of 1-[1-[[8-(3,4-dimethoxyphenyl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-4,5-dimethyl-5H-2-benzazepin-3-yl]-N,N-dimethylmethanamine?
The InChIKey is UAOBBMIFMVIUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2O4/c1-23-17-29-18-27(28-10-14-36(41-7)37(20-28)42-8)9-13-35(29)43-16-15-26(23)19-33-31-12-11-30(40-6)21-32(31)24(2)25(3)34(38-33)22-39(4)5/h9-14,18,20-21,23-24,26H,15-17,19,22H2,1-8H3.
What are the key properties of 1-[1-[[8-(3,4-dimethoxyphenyl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-4,5-dimethyl-5H-2-benzazepin-3-yl]-N,N-dimethylmethanamine?
1-[1-[[8-(3,4-dimethoxyphenyl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-4,5-dimethyl-5H-2-benzazepin-3-yl]-N,N-dimethylmethanamine has a molecular weight of 582.79 g/mol, XLogP of 7.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[8-(3,4-dimethoxyphenyl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-4,5-dimethyl-5H-2-benzazepin-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 123824060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).