(4aS,8aR)-6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid

C17H22ClFN2O2 — CID 56905795

IUPAC(4aS,8aR)-6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESCc1ccc(F)c(CN2CC[C@H]3NCCC[C@]3(C(=O)O)C2)c1Cl
InChIInChI=1S/C17H22ClFN2O2/c1-11-3-4-13(19)12(15(11)18)9-21-8-5-14-17(10-21,16(22)23)6-2-7-20-14/h3-4,14,20H,2,5-10H2,1H3,(H,22,23)/t14-,17+/m1/s1
InChIKeyDMPAZCSIQYBDOU-PBHICJAKSA-N
MW340.83 g/mol
LogP2.82
Rot. Bonds3

About (4aS,8aR)-6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid

(4aS,8aR)-6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (PubChem CID 56905795) has the molecular formula C17H22ClFN2O2 and a molecular weight of 340.83 g/mol. Its IUPAC name is (4aS,8aR)-6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aR)-6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
PubChem CID56905795
Molecular FormulaC17H22ClFN2O2
Molecular Weight340.83 g/mol
Exact Mass340.14
IUPAC Name(4aS,8aR)-6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESCc1ccc(F)c(CN2CC[C@H]3NCCC[C@]3(C(=O)O)C2)c1Cl
InChIInChI=1S/C17H22ClFN2O2/c1-11-3-4-13(19)12(15(11)18)9-21-8-5-14-17(10-21,16(22)23)6-2-7-20-14/h3-4,14,20H,2,5-10H2,1H3,(H,22,23)/t14-,17+/m1/s1
InChIKeyDMPAZCSIQYBDOU-PBHICJAKSA-N
XLogP2.82
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aS,8aR)-6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid with MolForge

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Related Compounds

5-[[1-[(2-Chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 2810692
(3S*,5R*)-1-(2-chloro-6-fluoro-3-methylbenzyl)-5-[(cyclopropylamino)carbonyl]-3-piperidinecarboxylic acid
CID 56911755
(4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
CID 56884461
(4aS*,8aR*)-6-[2-fluoro-4-(trifluoromethyl)benzyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56887128
(4aS,8aR)-6-[(2,4-difluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
CID 56891641
(4aS*,8aR*)-6-[(2-chloro-6-fluorophenyl)acetyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56912643
(4aS*,8aR*)-6-[4-fluoro-3-(trifluoromethyl)benzyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56914088
1-[(2-Chloro-6-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63140559
1-[(2-Chloro-4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63140894
1-[1-(2-Chloro-4-fluorophenyl)ethyl]-3-methylpiperidine-3-carboxylic acid
CID 65068869
1-[1-(2-Chloro-4-fluorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid
CID 65069120
(4aS*,8aR*)-1-(2-aminoethyl)-6-(2,3-difluorobenzyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 70768266

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aR)-6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (CID 56905795) is (4aS,8aR)-6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-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-chloro-6-fluoro-3-methylphenyl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aR)-6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is Cc1ccc(F)c(CN2CC[C@H]3NCCC[C@]3(C(=O)O)C2)c1Cl.
What is the InChIKey of (4aS,8aR)-6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The InChIKey is DMPAZCSIQYBDOU-PBHICJAKSA-N. The full InChI is InChI=1S/C17H22ClFN2O2/c1-11-3-4-13(19)12(15(11)18)9-21-8-5-14-17(10-21,16(22)23)6-2-7-20-14/h3-4,14,20H,2,5-10H2,1H3,(H,22,23)/t14-,17+/m1/s1.
What are the key properties of (4aS,8aR)-6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
(4aS,8aR)-6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid has a molecular weight of 340.83 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 56905795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).