2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexanoic acid

C17H25NO3 — CID 138003859

IUPAC2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexanoic acid
SMILESCCCCC(C(=O)O)N1CCCc2cc(OC)ccc2C1
InChIInChI=1S/C17H25NO3/c1-3-4-7-16(17(19)20)18-10-5-6-13-11-15(21-2)9-8-14(13)12-18/h8-9,11,16H,3-7,10,12H2,1-2H3,(H,19,20)
InChIKeyIQTBAIRKYVLOAZ-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.09
Rot. Bonds6

About 2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexanoic acid

2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexanoic acid (PubChem CID 138003859) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexanoic acid.

Molecular Properties

Compound Name2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexanoic acid
PubChem CID138003859
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexanoic acid
SMILESCCCCC(C(=O)O)N1CCCc2cc(OC)ccc2C1
InChIInChI=1S/C17H25NO3/c1-3-4-7-16(17(19)20)18-10-5-6-13-11-15(21-2)9-8-14(13)12-18/h8-9,11,16H,3-7,10,12H2,1-2H3,(H,19,20)
InChIKeyIQTBAIRKYVLOAZ-UHFFFAOYSA-N
XLogP3.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 95294682
(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
6-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 68537922
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-oxopentanamide
CID 130441906
methyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate
CID 112688849
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 18759834
1-(4-methoxyphenyl)-2-pyrrolidin-1-ylheptan-1-one
CID 102144586
methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate
CID 113246431
(2S)-2-amino-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pentan-1-one
CID 107569298
2-piperidin-1-ylheptanoic acid
CID 43803843
7-methoxy-2-(2-propan-2-ylsulfonylethyl)-1,3,4,5-tetrahydro-2-benzazepine
CID 71977187

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexanoic acid?
The IUPAC name of 2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexanoic acid (CID 138003859) is 2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexanoic acid.
What is the SMILES notation for 2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexanoic acid?
The canonical SMILES for 2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexanoic acid is CCCCC(C(=O)O)N1CCCc2cc(OC)ccc2C1.
What is the InChIKey of 2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexanoic acid?
The InChIKey is IQTBAIRKYVLOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-4-7-16(17(19)20)18-10-5-6-13-11-15(21-2)9-8-14(13)12-18/h8-9,11,16H,3-7,10,12H2,1-2H3,(H,19,20).
What are the key properties of 2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexanoic acid?
2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexanoic acid is sourced from PubChem (CID 138003859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).