(4aS,8aR)-6-(2,3-difluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid

C16H18F2N2O3 — CID 56884405

IUPAC(4aS,8aR)-6-(2,3-difluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESO=C(c1cccc(F)c1F)N1CC[C@H]2NCCC[C@]2(C(=O)O)C1
InChIInChI=1S/C16H18F2N2O3/c17-11-4-1-3-10(13(11)18)14(21)20-8-5-12-16(9-20,15(22)23)6-2-7-19-12/h1,3-4,12,19H,2,5-9H2,(H,22,23)/t12-,16+/m1/s1
InChIKeyWNWKLMLNJQRFOL-WBMJQRKESA-N
MW324.33 g/mol
LogP1.63
Rot. Bonds2

About (4aS,8aR)-6-(2,3-difluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid

(4aS,8aR)-6-(2,3-difluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (PubChem CID 56884405) has the molecular formula C16H18F2N2O3 and a molecular weight of 324.33 g/mol. Its IUPAC name is (4aS,8aR)-6-(2,3-difluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aR)-6-(2,3-difluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
PubChem CID56884405
Molecular FormulaC16H18F2N2O3
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name(4aS,8aR)-6-(2,3-difluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESO=C(c1cccc(F)c1F)N1CC[C@H]2NCCC[C@]2(C(=O)O)C1
InChIInChI=1S/C16H18F2N2O3/c17-11-4-1-3-10(13(11)18)14(21)20-8-5-12-16(9-20,15(22)23)6-2-7-19-12/h1,3-4,12,19H,2,5-9H2,(H,22,23)/t12-,16+/m1/s1
InChIKeyWNWKLMLNJQRFOL-WBMJQRKESA-N
XLogP1.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(2,3-difluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aR)-6-(2,3-difluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (CID 56884405) is (4aS,8aR)-6-(2,3-difluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aR)-6-(2,3-difluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aR)-6-(2,3-difluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is O=C(c1cccc(F)c1F)N1CC[C@H]2NCCC[C@]2(C(=O)O)C1.
What is the InChIKey of (4aS,8aR)-6-(2,3-difluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The InChIKey is WNWKLMLNJQRFOL-WBMJQRKESA-N. The full InChI is InChI=1S/C16H18F2N2O3/c17-11-4-1-3-10(13(11)18)14(21)20-8-5-12-16(9-20,15(22)23)6-2-7-19-12/h1,3-4,12,19H,2,5-9H2,(H,22,23)/t12-,16+/m1/s1.
What are the key properties of (4aS,8aR)-6-(2,3-difluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
(4aS,8aR)-6-(2,3-difluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid has a molecular weight of 324.33 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(2,3-difluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 56884405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).