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

C17H23FN2O2 — CID 56884461

IUPAC(4aS,8aR)-6-[(4-fluorophenyl)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)cc3)CC[C@@H]12
InChIInChI=1S/C17H23FN2O2/c1-19-9-2-8-17(16(21)22)12-20(10-7-15(17)19)11-13-3-5-14(18)6-4-13/h3-6,15H,2,7-12H2,1H3,(H,21,22)/t15-,17+/m1/s1
InChIKeyVMUHTRLCIVTCCU-WBVHZDCISA-N
MW306.38 g/mol
LogP2.20
Rot. Bonds3

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

(4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid (PubChem CID 56884461) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is (4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
PubChem CID56884461
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name(4aS,8aR)-6-[(4-fluorophenyl)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)cc3)CC[C@@H]12
InChIInChI=1S/C17H23FN2O2/c1-19-9-2-8-17(16(21)22)12-20(10-7-15(17)19)11-13-3-5-14(18)6-4-13/h3-6,15H,2,7-12H2,1H3,(H,21,22)/t15-,17+/m1/s1
InChIKeyVMUHTRLCIVTCCU-WBVHZDCISA-N
XLogP2.20
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]acetic acid
CID 137647492
1-Benzyl-3-ethyl-3-piperidinecarboxylic acid
CID 63137533
(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
(3S)-1-(1-benzylpiperidin-4-yl)piperidine-3-carboxylic acid
CID 92825917
2-(1-Benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoic acid
CID 121924352

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid (CID 56884461) is (4aS,8aR)-6-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aR)-6-[(4-fluorophenyl)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)cc3)CC[C@@H]12.
What is the InChIKey of (4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
The InChIKey is VMUHTRLCIVTCCU-WBVHZDCISA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-19-9-2-8-17(16(21)22)12-20(10-7-15(17)19)11-13-3-5-14(18)6-4-13/h3-6,15H,2,7-12H2,1H3,(H,21,22)/t15-,17+/m1/s1.
What are the key properties of (4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
(4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid has a molecular weight of 306.38 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 56884461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).