azepane;2-methyl-3-phenylquinoxaline-6-carboxylic acid

C22H25N3O2 — CID 158357272

IUPACazepane;2-methyl-3-phenylquinoxaline-6-carboxylic acid
SMILESC1CCCNCC1.Cc1nc2ccc(C(=O)O)cc2nc1-c1ccccc1
InChIInChI=1S/C16H12N2O2.C6H13N/c1-10-15(11-5-3-2-4-6-11)18-14-9-12(16(19)20)7-8-13(14)17-10;1-2-4-6-7-5-3-1/h2-9H,1H3,(H,19,20);7H,1-6H2
InChIKeyGTANGEOZBQVXIP-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.45
Rot. Bonds2

About azepane;2-methyl-3-phenylquinoxaline-6-carboxylic acid

azepane;2-methyl-3-phenylquinoxaline-6-carboxylic acid (PubChem CID 158357272) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is azepane;2-methyl-3-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Nameazepane;2-methyl-3-phenylquinoxaline-6-carboxylic acid
PubChem CID158357272
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Nameazepane;2-methyl-3-phenylquinoxaline-6-carboxylic acid
SMILESC1CCCNCC1.Cc1nc2ccc(C(=O)O)cc2nc1-c1ccccc1
InChIInChI=1S/C16H12N2O2.C6H13N/c1-10-15(11-5-3-2-4-6-11)18-14-9-12(16(19)20)7-8-13(14)17-10;1-2-4-6-7-5-3-1/h2-9H,1H3,(H,19,20);7H,1-6H2
InChIKeyGTANGEOZBQVXIP-UHFFFAOYSA-N
XLogP4.45
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azepane;2-methyl-3-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of azepane;2-methyl-3-phenylquinoxaline-6-carboxylic acid (CID 158357272) is azepane;2-methyl-3-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for azepane;2-methyl-3-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for azepane;2-methyl-3-phenylquinoxaline-6-carboxylic acid is C1CCCNCC1.Cc1nc2ccc(C(=O)O)cc2nc1-c1ccccc1.
What is the InChIKey of azepane;2-methyl-3-phenylquinoxaline-6-carboxylic acid?
The InChIKey is GTANGEOZBQVXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2.C6H13N/c1-10-15(11-5-3-2-4-6-11)18-14-9-12(16(19)20)7-8-13(14)17-10;1-2-4-6-7-5-3-1/h2-9H,1H3,(H,19,20);7H,1-6H2.
What are the key properties of azepane;2-methyl-3-phenylquinoxaline-6-carboxylic acid?
azepane;2-methyl-3-phenylquinoxaline-6-carboxylic acid has a molecular weight of 363.46 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepane;2-methyl-3-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 158357272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).