methyl 1-ethyl-7,8,9-trimethoxy-3H-2-benzazepine-4-carboxylate

C17H21NO5 — CID 5246288

IUPACmethyl 1-ethyl-7,8,9-trimethoxy-3H-2-benzazepine-4-carboxylate
SMILESCCC1=NCC(C(=O)OC)=Cc2cc(OC)c(OC)c(OC)c21
InChIInChI=1S/C17H21NO5/c1-6-12-14-10(7-11(9-18-12)17(19)23-5)8-13(20-2)15(21-3)16(14)22-4/h7-8H,6,9H2,1-5H3
InChIKeyBMOKOOGDVLXKOX-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.48
Rot. Bonds5

About methyl 1-ethyl-7,8,9-trimethoxy-3H-2-benzazepine-4-carboxylate

methyl 1-ethyl-7,8,9-trimethoxy-3H-2-benzazepine-4-carboxylate (PubChem CID 5246288) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl 1-ethyl-7,8,9-trimethoxy-3H-2-benzazepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-7,8,9-trimethoxy-3H-2-benzazepine-4-carboxylate
PubChem CID5246288
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namemethyl 1-ethyl-7,8,9-trimethoxy-3H-2-benzazepine-4-carboxylate
SMILESCCC1=NCC(C(=O)OC)=Cc2cc(OC)c(OC)c(OC)c21
InChIInChI=1S/C17H21NO5/c1-6-12-14-10(7-11(9-18-12)17(19)23-5)8-13(20-2)15(21-3)16(14)22-4/h7-8H,6,9H2,1-5H3
InChIKeyBMOKOOGDVLXKOX-UHFFFAOYSA-N
XLogP2.48
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-but-2-enedioic acid;6,7,8-trimethoxy-1-methyl-3,4-dihydroisoquinoline
CID 44284815
3,4-Dihydroisoquinoline, 6,7,8-trimethoxy-1-methyl-
CID 616631
(4E)-3-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 6007825
(4E)-2-(2-Methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-4,5-dihydro-1,3-oxazol-5-one
CID 6515100
(4Z)-3-Methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-4,5-dihydro-1,2-oxazol-5-one
CID 45920845
3-Methyl-4-(3,4,5-trimethoxybenzylidene)isoxazol-5(4h)-one
CID 4092012
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
ethyl 1-ethyl-7,8-dimethoxy-3H-2-benzazepine-4-carboxylate
CID 134997476
methyl 7,8-dimethoxy-1-methyl-3H-2-benzazepine-4-carboxylate
CID 134997477

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-7,8,9-trimethoxy-3H-2-benzazepine-4-carboxylate?
The IUPAC name of methyl 1-ethyl-7,8,9-trimethoxy-3H-2-benzazepine-4-carboxylate (CID 5246288) is methyl 1-ethyl-7,8,9-trimethoxy-3H-2-benzazepine-4-carboxylate.
What is the SMILES notation for methyl 1-ethyl-7,8,9-trimethoxy-3H-2-benzazepine-4-carboxylate?
The canonical SMILES for methyl 1-ethyl-7,8,9-trimethoxy-3H-2-benzazepine-4-carboxylate is CCC1=NCC(C(=O)OC)=Cc2cc(OC)c(OC)c(OC)c21.
What is the InChIKey of methyl 1-ethyl-7,8,9-trimethoxy-3H-2-benzazepine-4-carboxylate?
The InChIKey is BMOKOOGDVLXKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-6-12-14-10(7-11(9-18-12)17(19)23-5)8-13(20-2)15(21-3)16(14)22-4/h7-8H,6,9H2,1-5H3.
What are the key properties of methyl 1-ethyl-7,8,9-trimethoxy-3H-2-benzazepine-4-carboxylate?
methyl 1-ethyl-7,8,9-trimethoxy-3H-2-benzazepine-4-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-7,8,9-trimethoxy-3H-2-benzazepine-4-carboxylate is sourced from PubChem (CID 5246288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).