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

C17H20F2N2O4 — CID 56902030

IUPAC(4aS,8aR)-6-(2,4-difluoro-3-methoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESCOc1c(F)ccc(C(=O)N2CC[C@H]3NCCC[C@]3(C(=O)O)C2)c1F
InChIInChI=1S/C17H20F2N2O4/c1-25-14-11(18)4-3-10(13(14)19)15(22)21-8-5-12-17(9-21,16(23)24)6-2-7-20-12/h3-4,12,20H,2,5-9H2,1H3,(H,23,24)/t12-,17+/m1/s1
InChIKeyNUVILHOGMKDGCJ-PXAZEXFGSA-N
MW354.35 g/mol
LogP1.64
Rot. Bonds3

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

(4aS,8aR)-6-(2,4-difluoro-3-methoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (PubChem CID 56902030) has the molecular formula C17H20F2N2O4 and a molecular weight of 354.35 g/mol. Its IUPAC name is (4aS,8aR)-6-(2,4-difluoro-3-methoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aR)-6-(2,4-difluoro-3-methoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
PubChem CID56902030
Molecular FormulaC17H20F2N2O4
Molecular Weight354.35 g/mol
Exact Mass354.14
IUPAC Name(4aS,8aR)-6-(2,4-difluoro-3-methoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESCOc1c(F)ccc(C(=O)N2CC[C@H]3NCCC[C@]3(C(=O)O)C2)c1F
InChIInChI=1S/C17H20F2N2O4/c1-25-14-11(18)4-3-10(13(14)19)15(22)21-8-5-12-17(9-21,16(23)24)6-2-7-20-12/h3-4,12,20H,2,5-9H2,1H3,(H,23,24)/t12-,17+/m1/s1
InChIKeyNUVILHOGMKDGCJ-PXAZEXFGSA-N
XLogP1.64
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-(2,4-difluoro-3-methoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(2,4-difluoro-3-methoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aR)-6-(2,4-difluoro-3-methoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (CID 56902030) is (4aS,8aR)-6-(2,4-difluoro-3-methoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aR)-6-(2,4-difluoro-3-methoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aR)-6-(2,4-difluoro-3-methoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is COc1c(F)ccc(C(=O)N2CC[C@H]3NCCC[C@]3(C(=O)O)C2)c1F.
What is the InChIKey of (4aS,8aR)-6-(2,4-difluoro-3-methoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The InChIKey is NUVILHOGMKDGCJ-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H20F2N2O4/c1-25-14-11(18)4-3-10(13(14)19)15(22)21-8-5-12-17(9-21,16(23)24)6-2-7-20-12/h3-4,12,20H,2,5-9H2,1H3,(H,23,24)/t12-,17+/m1/s1.
What are the key properties of (4aS,8aR)-6-(2,4-difluoro-3-methoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
(4aS,8aR)-6-(2,4-difluoro-3-methoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid has a molecular weight of 354.35 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(2,4-difluoro-3-methoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 56902030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).