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

C17H22F2N2O2 — CID 56891641

IUPAC(4aS,8aR)-6-[(2,4-difluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CN(Cc3ccc(F)cc3F)CC[C@@H]12
InChIInChI=1S/C17H22F2N2O2/c1-20-7-2-6-17(16(22)23)11-21(8-5-15(17)20)10-12-3-4-13(18)9-14(12)19/h3-4,9,15H,2,5-8,10-11H2,1H3,(H,22,23)/t15-,17+/m1/s1
InChIKeyIJWIOCMZTVDQTA-WBVHZDCISA-N
MW324.37 g/mol
LogP2.34
Rot. Bonds3

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

(4aS,8aR)-6-[(2,4-difluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid (PubChem CID 56891641) has the molecular formula C17H22F2N2O2 and a molecular weight of 324.37 g/mol. Its IUPAC name is (4aS,8aR)-6-[(2,4-difluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aR)-6-[(2,4-difluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
PubChem CID56891641
Molecular FormulaC17H22F2N2O2
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name(4aS,8aR)-6-[(2,4-difluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CN(Cc3ccc(F)cc3F)CC[C@@H]12
InChIInChI=1S/C17H22F2N2O2/c1-20-7-2-6-17(16(22)23)11-21(8-5-15(17)20)10-12-3-4-13(18)9-14(12)19/h3-4,9,15H,2,5-8,10-11H2,1H3,(H,22,23)/t15-,17+/m1/s1
InChIKeyIJWIOCMZTVDQTA-WBVHZDCISA-N
XLogP2.34
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

methyl 2-[(5R,6R,9S,13S)-7-[(2,4-difluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]acetate
CID 137648823
(3S,5R)-1-[(3-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
CID 56881086
4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 86576041
4-[(5R,6R,9R,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 86576042
4-[(5R,6R,9R,13S)-7-[(3-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 90676694
2-[(5R,6R,9S,13S)-7-[[4-(trifluoromethyl)phenyl]methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]acetic acid
CID 137636622
1-Benzyl-3-ethyl-3-piperidinecarboxylic acid
CID 63137533
(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-[(5R,6R,9S,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 86575994
4-[(5R,6R,9S,13S)-7-[(3-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 86575995
4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 86575996

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[(2,4-difluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
The IUPAC name of (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) is (4aS,8aR)-6-[(2,4-difluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aR)-6-[(2,4-difluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aR)-6-[(2,4-difluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid is CN1CCC[C@]2(C(=O)O)CN(Cc3ccc(F)cc3F)CC[C@@H]12.
What is the InChIKey of (4aS,8aR)-6-[(2,4-difluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
The InChIKey is IJWIOCMZTVDQTA-WBVHZDCISA-N. The full InChI is InChI=1S/C17H22F2N2O2/c1-20-7-2-6-17(16(22)23)11-21(8-5-15(17)20)10-12-3-4-13(18)9-14(12)19/h3-4,9,15H,2,5-8,10-11H2,1H3,(H,22,23)/t15-,17+/m1/s1.
What are the key properties of (4aS,8aR)-6-[(2,4-difluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
(4aS,8aR)-6-[(2,4-difluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid has a molecular weight of 324.37 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[(2,4-difluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 56891641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).