1-quinoxalin-2-ylazepane-4-carboxylic acid

C15H17N3O2 — CID 139695402

IUPAC1-quinoxalin-2-ylazepane-4-carboxylic acid
SMILESO=C(O)C1CCCN(c2cnc3ccccc3n2)CC1
InChIInChI=1S/C15H17N3O2/c19-15(20)11-4-3-8-18(9-7-11)14-10-16-12-5-1-2-6-13(12)17-14/h1-2,5-6,10-11H,3-4,7-9H2,(H,19,20)
InChIKeyZLXDUWRXWMKABJ-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.32
Rot. Bonds2

About 1-quinoxalin-2-ylazepane-4-carboxylic acid

1-quinoxalin-2-ylazepane-4-carboxylic acid (PubChem CID 139695402) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-quinoxalin-2-ylazepane-4-carboxylic acid.

Molecular Properties

Compound Name1-quinoxalin-2-ylazepane-4-carboxylic acid
PubChem CID139695402
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name1-quinoxalin-2-ylazepane-4-carboxylic acid
SMILESO=C(O)C1CCCN(c2cnc3ccccc3n2)CC1
InChIInChI=1S/C15H17N3O2/c19-15(20)11-4-3-8-18(9-7-11)14-10-16-12-5-1-2-6-13(12)17-14/h1-2,5-6,10-11H,3-4,7-9H2,(H,19,20)
InChIKeyZLXDUWRXWMKABJ-UHFFFAOYSA-N
XLogP2.32
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclobutyl-(4-quinoxalin-2-yl-1,4-diazepan-1-yl)methanone
CID 166603282
N-cyclopropyl-1-quinoxalin-2-ylpiperidine-3-carboxamide
CID 49431443
1-pyrrolidin-1-yl-2-(1-quinoxalin-2-ylpiperidin-4-yl)ethanone
CID 56815426
N-(1-quinoxalin-2-ylpiperidin-4-yl)benzamide
CID 33378138
N-(1-quinoxalin-2-ylpiperidin-3-yl)cyclopropanecarboxamide
CID 155975943
(3S)-N-cyclopropyl-1-(1-quinoxalin-2-ylpiperidin-4-yl)piperidine-3-carboxamide
CID 95550020
phenyl-[(2R)-2-(1-quinoxalin-2-ylpiperidin-4-yl)azepan-1-yl]methanone
CID 95346656
(4,4-difluoropiperidin-1-yl)-(1-quinoxalin-2-ylpiperidin-3-yl)methanone
CID 163354765
2-(4-propan-2-ylpiperidin-1-yl)quinoxaline
CID 59598901
(3S)-1-(6-aminoquinoxalin-2-yl)piperidine-3-carboxylic acid
CID 97168760
N-(2,6-dimethylphenyl)-1-quinoxalin-2-ylpiperidine-3-carboxamide
CID 46354237
[(3S)-1-quinoxalin-2-ylpiperidin-3-yl]methanol
CID 33370711

Frequently Asked Questions

What is the IUPAC name of 1-quinoxalin-2-ylazepane-4-carboxylic acid?
The IUPAC name of 1-quinoxalin-2-ylazepane-4-carboxylic acid (CID 139695402) is 1-quinoxalin-2-ylazepane-4-carboxylic acid.
What is the SMILES notation for 1-quinoxalin-2-ylazepane-4-carboxylic acid?
The canonical SMILES for 1-quinoxalin-2-ylazepane-4-carboxylic acid is O=C(O)C1CCCN(c2cnc3ccccc3n2)CC1.
What is the InChIKey of 1-quinoxalin-2-ylazepane-4-carboxylic acid?
The InChIKey is ZLXDUWRXWMKABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c19-15(20)11-4-3-8-18(9-7-11)14-10-16-12-5-1-2-6-13(12)17-14/h1-2,5-6,10-11H,3-4,7-9H2,(H,19,20).
What are the key properties of 1-quinoxalin-2-ylazepane-4-carboxylic acid?
1-quinoxalin-2-ylazepane-4-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinoxalin-2-ylazepane-4-carboxylic acid is sourced from PubChem (CID 139695402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).