methyl (2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate

C15H21NO3 — CID 95294682

IUPACmethyl (2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
SMILESCOC(=O)[C@@H](C)N1CCCc2cc(OC)ccc2C1
InChIInChI=1S/C15H21NO3/c1-11(15(17)19-3)16-8-4-5-12-9-14(18-2)7-6-13(12)10-16/h6-7,9,11H,4-5,8,10H2,1-3H3/t11-/m1/s1
InChIKeyFUSAPUOJYIFPER-LLVKDONJSA-N
MW263.34 g/mol
LogP2.00
Rot. Bonds3

About methyl (2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate

methyl (2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate (PubChem CID 95294682) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl (2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
PubChem CID95294682
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl (2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
SMILESCOC(=O)[C@@H](C)N1CCCc2cc(OC)ccc2C1
InChIInChI=1S/C15H21NO3/c1-11(15(17)19-3)16-8-4-5-12-9-14(18-2)7-6-13(12)10-16/h6-7,9,11H,4-5,8,10H2,1-3H3/t11-/m1/s1
InChIKeyFUSAPUOJYIFPER-LLVKDONJSA-N
XLogP2.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-N,N-dimethylpropanamide
CID 95299825
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
CID 82582196
2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexanoic acid
CID 138003859
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
methyl 2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 82582376
methyl 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoate
CID 82582488
7-methoxy-2-(2-propan-2-ylsulfonylethyl)-1,3,4,5-tetrahydro-2-benzazepine
CID 71977187
6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl fluoride
CID 172635030
(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-(5-methyl-1-propan-2-yltriazol-4-yl)methanone
CID 154797046
methyl 2-(5-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 82581973
cis-(1S,2R)-N-[3-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 97091538
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-oxopentanamide
CID 130441906

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate?
The IUPAC name of methyl (2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate (CID 95294682) is methyl (2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate?
The canonical SMILES for methyl (2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate is COC(=O)[C@@H](C)N1CCCc2cc(OC)ccc2C1.
What is the InChIKey of methyl (2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate?
The InChIKey is FUSAPUOJYIFPER-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(15(17)19-3)16-8-4-5-12-9-14(18-2)7-6-13(12)10-16/h6-7,9,11H,4-5,8,10H2,1-3H3/t11-/m1/s1.
What are the key properties of methyl (2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate?
methyl (2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate has a molecular weight of 263.34 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate is sourced from PubChem (CID 95294682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).