5-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)pyrazine-2-carboxylic acid

C16H17N3O3 — CID 122057527

IUPAC5-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)pyrazine-2-carboxylic acid
SMILESCC1(C)CN(c2cnc(C(=O)O)cn2)Cc2ccccc2O1
InChIInChI=1S/C16H17N3O3/c1-16(2)10-19(9-11-5-3-4-6-13(11)22-16)14-8-17-12(7-18-14)15(20)21/h3-8H,9-10H2,1-2H3,(H,20,21)
InChIKeyKRXOSCLCTQWARI-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.35
Rot. Bonds2

About 5-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)pyrazine-2-carboxylic acid

5-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)pyrazine-2-carboxylic acid (PubChem CID 122057527) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 5-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)pyrazine-2-carboxylic acid
PubChem CID122057527
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name5-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)pyrazine-2-carboxylic acid
SMILESCC1(C)CN(c2cnc(C(=O)O)cn2)Cc2ccccc2O1
InChIInChI=1S/C16H17N3O3/c1-16(2)10-19(9-11-5-3-4-6-13(11)22-16)14-8-17-12(7-18-14)15(20)21/h3-8H,9-10H2,1-2H3,(H,20,21)
InChIKeyKRXOSCLCTQWARI-UHFFFAOYSA-N
XLogP2.35
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-carboxy-3-methylpyrrolidin-1-yl)pyrazine-2-carboxylic acid
CID 122052353
methyl 5-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylate
CID 114059785
5-(4-methylpiperazin-1-yl)pyrazine-2-carboxylic acid;dihydrochloride
CID 170916735
(5-methylpyrazin-2-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
CID 91919615
5-(4-cyano-1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylic acid
CID 166240244
5-(4-benzyl-3,3-dimethylpiperazin-1-yl)pyrazine-2-carboxylic acid
CID 122048029
5-(azetidin-1-yl)pyrazine-2-carboxylic acid
CID 117102504
5-(4-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrazine-2-carboxylic acid
CID 122054483
N-(5-chloropyrazin-2-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166308323
5-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 122053623
5-(5-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrazine-2-carboxylic acid
CID 167960122
5-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]pyrazine-2-carboxylic acid
CID 122057709

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)pyrazine-2-carboxylic acid?
The IUPAC name of 5-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)pyrazine-2-carboxylic acid (CID 122057527) is 5-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)pyrazine-2-carboxylic acid is CC1(C)CN(c2cnc(C(=O)O)cn2)Cc2ccccc2O1.
What is the InChIKey of 5-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)pyrazine-2-carboxylic acid?
The InChIKey is KRXOSCLCTQWARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-16(2)10-19(9-11-5-3-4-6-13(11)22-16)14-8-17-12(7-18-14)15(20)21/h3-8H,9-10H2,1-2H3,(H,20,21).
What are the key properties of 5-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)pyrazine-2-carboxylic acid?
5-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)pyrazine-2-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 122057527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).