2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyridine-3-carboxylic acid

C15H18N2O4 — CID 63616256

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C(=O)N1CCOC2CCCCC21
InChIInChI=1S/C15H18N2O4/c18-14(13-10(15(19)20)4-3-7-16-13)17-8-9-21-12-6-2-1-5-11(12)17/h3-4,7,11-12H,1-2,5-6,8-9H2,(H,19,20)
InChIKeyZIEBAHNIERXFNP-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.56
Rot. Bonds2

About 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyridine-3-carboxylic acid

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyridine-3-carboxylic acid (PubChem CID 63616256) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyridine-3-carboxylic acid
PubChem CID63616256
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C(=O)N1CCOC2CCCCC21
InChIInChI=1S/C15H18N2O4/c18-14(13-10(15(19)20)4-3-7-16-13)17-8-9-21-12-6-2-1-5-11(12)17/h3-4,7,11-12H,1-2,5-6,8-9H2,(H,19,20)
InChIKeyZIEBAHNIERXFNP-UHFFFAOYSA-N
XLogP1.56
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyridine-3-carboxylic acid with MolForge

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Related Compounds

[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone
CID 95271459
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrazine-2-carboxylic acid
CID 120685131
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-sulfanylphenyl)methanone
CID 107026884
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-hydrazinylphenyl)methanone
CID 62243127
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-methylphenyl)methanone
CID 128946457
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanone
CID 94487085
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(1H-pyrazol-5-yl)methanone
CID 56814323
[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-amino-3-pyridinyl)methanone
CID 124572102
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-hydroxy-3-nitrophenyl)methanone
CID 99628395
2-[4-(dimethylamino)piperidine-1-carbonyl]pyridine-3-carboxylic acid
CID 63615245
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-bromo-3-pyridinyl)methanone
CID 66462936
[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-ethylsulfonylphenyl)methanone
CID 52655582

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyridine-3-carboxylic acid (CID 63616256) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyridine-3-carboxylic acid is O=C(O)c1cccnc1C(=O)N1CCOC2CCCCC21.
What is the InChIKey of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyridine-3-carboxylic acid?
The InChIKey is ZIEBAHNIERXFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c18-14(13-10(15(19)20)4-3-7-16-13)17-8-9-21-12-6-2-1-5-11(12)17/h3-4,7,11-12H,1-2,5-6,8-9H2,(H,19,20).
What are the key properties of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyridine-3-carboxylic acid?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyridine-3-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 63616256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).