3-(azepan-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid

C22H21N5O2 — CID 70665020

IUPAC3-(azepan-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4[nH]ncc4c3)c(N3CCCCCC3)nc2c1
InChIInChI=1S/C22H21N5O2/c28-22(29)15-6-8-18-19(12-15)25-21(27-9-3-1-2-4-10-27)20(24-18)14-5-7-17-16(11-14)13-23-26-17/h5-8,11-13H,1-4,9-10H2,(H,23,26)(H,28,29)
InChIKeyDSTLVSDHXCRLDK-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.25
Rot. Bonds3

About 3-(azepan-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid

3-(azepan-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid (PubChem CID 70665020) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-(azepan-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid
PubChem CID70665020
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name3-(azepan-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4[nH]ncc4c3)c(N3CCCCCC3)nc2c1
InChIInChI=1S/C22H21N5O2/c28-22(29)15-6-8-18-19(12-15)25-21(27-9-3-1-2-4-10-27)20(24-18)14-5-7-17-16(11-14)13-23-26-17/h5-8,11-13H,1-4,9-10H2,(H,23,26)(H,28,29)
InChIKeyDSTLVSDHXCRLDK-UHFFFAOYSA-N
XLogP4.25
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid?
The IUPAC name of 3-(azepan-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid (CID 70665020) is 3-(azepan-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-(azepan-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-(azepan-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc4[nH]ncc4c3)c(N3CCCCCC3)nc2c1.
What is the InChIKey of 3-(azepan-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid?
The InChIKey is DSTLVSDHXCRLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c28-22(29)15-6-8-18-19(12-15)25-21(27-9-3-1-2-4-10-27)20(24-18)14-5-7-17-16(11-14)13-23-26-17/h5-8,11-13H,1-4,9-10H2,(H,23,26)(H,28,29).
What are the key properties of 3-(azepan-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid?
3-(azepan-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid has a molecular weight of 387.44 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70665020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).