methyl 7,8-dimethoxy-1-methyl-3H-2-benzazepine-4-carboxylate

C15H17NO4 — CID 134997477

IUPACmethyl 7,8-dimethoxy-1-methyl-3H-2-benzazepine-4-carboxylate
SMILESCOC(=O)C1=Cc2cc(OC)c(OC)cc2C(C)=NC1
InChIInChI=1S/C15H17NO4/c1-9-12-7-14(19-3)13(18-2)6-10(12)5-11(8-16-9)15(17)20-4/h5-7H,8H2,1-4H3
InChIKeyHBQFRBVEKXGPEO-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.08
Rot. Bonds3

About methyl 7,8-dimethoxy-1-methyl-3H-2-benzazepine-4-carboxylate

methyl 7,8-dimethoxy-1-methyl-3H-2-benzazepine-4-carboxylate (PubChem CID 134997477) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl 7,8-dimethoxy-1-methyl-3H-2-benzazepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7,8-dimethoxy-1-methyl-3H-2-benzazepine-4-carboxylate
PubChem CID134997477
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl 7,8-dimethoxy-1-methyl-3H-2-benzazepine-4-carboxylate
SMILESCOC(=O)C1=Cc2cc(OC)c(OC)cc2C(C)=NC1
InChIInChI=1S/C15H17NO4/c1-9-12-7-14(19-3)13(18-2)6-10(12)5-11(8-16-9)15(17)20-4/h5-7H,8H2,1-4H3
InChIKeyHBQFRBVEKXGPEO-UHFFFAOYSA-N
XLogP2.08
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 7,8-dimethoxy-1-methyl-3H-2-benzazepine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)butanoate
CID 13144297
Ethyl 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)acetate
CID 302556
1-Ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 11063934
Methyl 3-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)propanoate
CID 12221892
3-Aza-2-ethyl-5-methoxycarbonyl-9,10,11-trimethoxybicyclo(5.4.0)undeca-1(7),2,5,8,10-pentaene
CID 5246288
3-Aza-2-ethyl-5-methoxycarbonyl-9,10-methylenedioxybicyclo(5.4.0)undeca-1(7),2,5,8,10-pentaene
CID 5246290
ethyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate
CID 11266176
ethyl 1-ethyl-7-methoxy-3H-2-benzazepine-4-carboxylate
CID 11311841
methyl 1-ethyl-7-methoxy-3H-2-benzazepine-4-carboxylate
CID 11448310
methyl 1-ethyl-7-propoxy-3H-2-benzazepine-4-carboxylate
CID 11449074
ethyl 7-methoxy-1-methyl-3H-2-benzazepine-4-carboxylate
CID 11459601
ethyl 1-methyl-7-propoxy-3H-2-benzazepine-4-carboxylate
CID 134997320

Frequently Asked Questions

What is the IUPAC name of methyl 7,8-dimethoxy-1-methyl-3H-2-benzazepine-4-carboxylate?
The IUPAC name of methyl 7,8-dimethoxy-1-methyl-3H-2-benzazepine-4-carboxylate (CID 134997477) is methyl 7,8-dimethoxy-1-methyl-3H-2-benzazepine-4-carboxylate.
What is the SMILES notation for methyl 7,8-dimethoxy-1-methyl-3H-2-benzazepine-4-carboxylate?
The canonical SMILES for methyl 7,8-dimethoxy-1-methyl-3H-2-benzazepine-4-carboxylate is COC(=O)C1=Cc2cc(OC)c(OC)cc2C(C)=NC1.
What is the InChIKey of methyl 7,8-dimethoxy-1-methyl-3H-2-benzazepine-4-carboxylate?
The InChIKey is HBQFRBVEKXGPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-9-12-7-14(19-3)13(18-2)6-10(12)5-11(8-16-9)15(17)20-4/h5-7H,8H2,1-4H3.
What are the key properties of methyl 7,8-dimethoxy-1-methyl-3H-2-benzazepine-4-carboxylate?
methyl 7,8-dimethoxy-1-methyl-3H-2-benzazepine-4-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,8-dimethoxy-1-methyl-3H-2-benzazepine-4-carboxylate is sourced from PubChem (CID 134997477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).