(4aS,8aS)-7-[(2,6-difluoro-3-methylphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

C18H24F2N2O2 — CID 134713826

IUPAC(4aS,8aS)-7-[(2,6-difluoro-3-methylphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCc1ccc(F)c(CN2CC[C@@]3(C(=O)O)CCCN(C)[C@@H]3C2)c1F
InChIInChI=1S/C18H24F2N2O2/c1-12-4-5-14(19)13(16(12)20)10-22-9-7-18(17(23)24)6-3-8-21(2)15(18)11-22/h4-5,15H,3,6-11H2,1-2H3,(H,23,24)/t15-,18+/m1/s1
InChIKeyLKPKCBKTJJCGSQ-QAPCUYQASA-N
MW338.40 g/mol
LogP2.64
Rot. Bonds3

About (4aS,8aS)-7-[(2,6-difluoro-3-methylphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

(4aS,8aS)-7-[(2,6-difluoro-3-methylphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 134713826) has the molecular formula C18H24F2N2O2 and a molecular weight of 338.40 g/mol. Its IUPAC name is (4aS,8aS)-7-[(2,6-difluoro-3-methylphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-7-[(2,6-difluoro-3-methylphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID134713826
Molecular FormulaC18H24F2N2O2
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name(4aS,8aS)-7-[(2,6-difluoro-3-methylphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCc1ccc(F)c(CN2CC[C@@]3(C(=O)O)CCCN(C)[C@@H]3C2)c1F
InChIInChI=1S/C18H24F2N2O2/c1-12-4-5-14(19)13(16(12)20)10-22-9-7-18(17(23)24)6-3-8-21(2)15(18)11-22/h4-5,15H,3,6-11H2,1-2H3,(H,23,24)/t15-,18+/m1/s1
InChIKeyLKPKCBKTJJCGSQ-QAPCUYQASA-N
XLogP2.64
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,8aS)-7-[(2,6-difluoro-3-methylphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-[(2,6-difluoro-3-methylphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-7-[(2,6-difluoro-3-methylphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 134713826) is (4aS,8aS)-7-[(2,6-difluoro-3-methylphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aS)-7-[(2,6-difluoro-3-methylphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-7-[(2,6-difluoro-3-methylphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is Cc1ccc(F)c(CN2CC[C@@]3(C(=O)O)CCCN(C)[C@@H]3C2)c1F.
What is the InChIKey of (4aS,8aS)-7-[(2,6-difluoro-3-methylphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is LKPKCBKTJJCGSQ-QAPCUYQASA-N. The full InChI is InChI=1S/C18H24F2N2O2/c1-12-4-5-14(19)13(16(12)20)10-22-9-7-18(17(23)24)6-3-8-21(2)15(18)11-22/h4-5,15H,3,6-11H2,1-2H3,(H,23,24)/t15-,18+/m1/s1.
What are the key properties of (4aS,8aS)-7-[(2,6-difluoro-3-methylphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-7-[(2,6-difluoro-3-methylphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 338.40 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-[(2,6-difluoro-3-methylphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 134713826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).