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

C19H17N3O3 — CID 57453920

IUPAC5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(Oc2ccc3c(c2)CCN(C2=CC=C2)CC3)cn1
InChIInChI=1S/C19H17N3O3/c23-19(24)17-11-21-18(12-20-17)25-16-5-4-13-6-8-22(15-2-1-3-15)9-7-14(13)10-16/h1-5,10-12H,6-9H2,(H,23,24)
InChIKeyYJBWYYQOYSZDFB-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.82
Rot. Bonds4

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

5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid (PubChem CID 57453920) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid
PubChem CID57453920
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(Oc2ccc3c(c2)CCN(C2=CC=C2)CC3)cn1
InChIInChI=1S/C19H17N3O3/c23-19(24)17-11-21-18(12-20-17)25-16-5-4-13-6-8-22(15-2-1-3-15)9-7-14(13)10-16/h1-5,10-12H,6-9H2,(H,23,24)
InChIKeyYJBWYYQOYSZDFB-UHFFFAOYSA-N
XLogP2.82
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid (CID 57453920) is 5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid is O=C(O)c1cnc(Oc2ccc3c(c2)CCN(C2=CC=C2)CC3)cn1.
What is the InChIKey of 5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid?
The InChIKey is YJBWYYQOYSZDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c23-19(24)17-11-21-18(12-20-17)25-16-5-4-13-6-8-22(15-2-1-3-15)9-7-14(13)10-16/h1-5,10-12H,6-9H2,(H,23,24).
What are the key properties of 5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid?
5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid is sourced from PubChem (CID 57453920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).