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

C17H20ClFN2O3 — CID 56912643

IUPAC(4aS,8aR)-6-[2-(2-chloro-6-fluorophenyl)acetyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESO=C(Cc1c(F)cccc1Cl)N1CC[C@H]2NCCC[C@]2(C(=O)O)C1
InChIInChI=1S/C17H20ClFN2O3/c18-12-3-1-4-13(19)11(12)9-15(22)21-8-5-14-17(10-21,16(23)24)6-2-7-20-14/h1,3-4,14,20H,2,5-10H2,(H,23,24)/t14-,17+/m1/s1
InChIKeyGJGJTJJMRCDOEU-PBHICJAKSA-N
MW354.81 g/mol
LogP2.08
Rot. Bonds3

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

(4aS,8aR)-6-[2-(2-chloro-6-fluorophenyl)acetyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (PubChem CID 56912643) has the molecular formula C17H20ClFN2O3 and a molecular weight of 354.81 g/mol. Its IUPAC name is (4aS,8aR)-6-[2-(2-chloro-6-fluorophenyl)acetyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aR)-6-[2-(2-chloro-6-fluorophenyl)acetyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
PubChem CID56912643
Molecular FormulaC17H20ClFN2O3
Molecular Weight354.81 g/mol
Exact Mass354.11
IUPAC Name(4aS,8aR)-6-[2-(2-chloro-6-fluorophenyl)acetyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESO=C(Cc1c(F)cccc1Cl)N1CC[C@H]2NCCC[C@]2(C(=O)O)C1
InChIInChI=1S/C17H20ClFN2O3/c18-12-3-1-4-13(19)11(12)9-15(22)21-8-5-14-17(10-21,16(23)24)6-2-7-20-14/h1,3-4,14,20H,2,5-10H2,(H,23,24)/t14-,17+/m1/s1
InChIKeyGJGJTJJMRCDOEU-PBHICJAKSA-N
XLogP2.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aS,8aR)-6-[2-(2-chloro-6-fluorophenyl)acetyl]-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
(4aS*,8aR*)-6-[3-(2,4-difluorophenyl)propanoyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56899768
(4aS*,8aR*)-6-(2-chloro-6-fluoro-3-methylbenzyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56905795
4-(N-((2-chloro-4-fluorobenzyl)carbonyl)-N-ethylamino)piperidine trifluoroacetate
CID 70177349
[1-[2-(2-Chloro-6-fluorophenyl)acetyl]piperidin-4-yl]carbamic acid
CID 156534188
ethyl (4aS*,8aR*)-6-(3-chloro-2-fluorobenzoyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylate
CID 56915923
1-[2-(2-Chloro-6-fluorophenyl)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133622
8-[(2-Chloro-6-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72882208
Ethyl 6-(3-chloro-2-fluorobenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate
CID 76439911
3-[[2-(2-Chloro-6-fluorophenyl)acetyl]amino]-4,4-dimethylpentanoic acid
CID 81984885
8-[(2-chloro-6-fluorophenyl)acetyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one
CID 91834785
(3R)-8-[2-(2-chloro-6-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97129086

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[2-(2-chloro-6-fluorophenyl)acetyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aR)-6-[2-(2-chloro-6-fluorophenyl)acetyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (CID 56912643) is (4aS,8aR)-6-[2-(2-chloro-6-fluorophenyl)acetyl]-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-(2-chloro-6-fluorophenyl)acetyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aR)-6-[2-(2-chloro-6-fluorophenyl)acetyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is O=C(Cc1c(F)cccc1Cl)N1CC[C@H]2NCCC[C@]2(C(=O)O)C1.
What is the InChIKey of (4aS,8aR)-6-[2-(2-chloro-6-fluorophenyl)acetyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The InChIKey is GJGJTJJMRCDOEU-PBHICJAKSA-N. The full InChI is InChI=1S/C17H20ClFN2O3/c18-12-3-1-4-13(19)11(12)9-15(22)21-8-5-14-17(10-21,16(23)24)6-2-7-20-14/h1,3-4,14,20H,2,5-10H2,(H,23,24)/t14-,17+/m1/s1.
What are the key properties of (4aS,8aR)-6-[2-(2-chloro-6-fluorophenyl)acetyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
(4aS,8aR)-6-[2-(2-chloro-6-fluorophenyl)acetyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid has a molecular weight of 354.81 g/mol, XLogP of 2.08, 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-(2-chloro-6-fluorophenyl)acetyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 56912643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).