5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyridine-2-carboxylic acid

C20H22N2O3 — CID 10246518

IUPAC5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChIInChI=1S/C20H22N2O3/c23-20(24)19-7-6-18(13-21-19)25-17-5-4-14-8-10-22(16-2-1-3-16)11-9-15(14)12-17/h4-7,12-13,16H,1-3,8-11H2,(H,23,24)
InChIKeyXCJCVNLGKNFUGB-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.53
Rot. Bonds4

About 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyridine-2-carboxylic acid

5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyridine-2-carboxylic acid (PubChem CID 10246518) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyridine-2-carboxylic acid
PubChem CID10246518
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChIInChI=1S/C20H22N2O3/c23-20(24)19-7-6-18(13-21-19)25-17-5-4-14-8-10-22(16-2-1-3-16)11-9-15(14)12-17/h4-7,12-13,16H,1-3,8-11H2,(H,23,24)
InChIKeyXCJCVNLGKNFUGB-UHFFFAOYSA-N
XLogP3.53
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyridine-2-carboxylic acid (CID 10246518) is 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyridine-2-carboxylic acid is O=C(O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1.
What is the InChIKey of 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyridine-2-carboxylic acid?
The InChIKey is XCJCVNLGKNFUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-20(24)19-7-6-18(13-21-19)25-17-5-4-14-8-10-22(16-2-1-3-16)11-9-15(14)12-17/h4-7,12-13,16H,1-3,8-11H2,(H,23,24).
What are the key properties of 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyridine-2-carboxylic acid?
5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyridine-2-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 10246518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).