(4aS,8aS)-7-(2-fluorobenzoyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;hydrochloride

C16H20ClFN2O3 — CID 154915970

IUPAC(4aS,8aS)-7-(2-fluorobenzoyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;hydrochloride
SMILESCl.O=C(c1ccccc1F)N1CC[C@@]2(C(=O)O)CCCN[C@@H]2C1
InChIInChI=1S/C16H19FN2O3.ClH/c17-12-5-2-1-4-11(12)14(20)19-9-7-16(15(21)22)6-3-8-18-13(16)10-19;/h1-2,4-5,13,18H,3,6-10H2,(H,21,22);1H/t13-,16+;/m1./s1
InChIKeyRPBXJBLLLXXBBJ-CACIRBSMSA-N
MW342.80 g/mol
LogP1.92
Rot. Bonds2

About (4aS,8aS)-7-(2-fluorobenzoyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;hydrochloride

(4aS,8aS)-7-(2-fluorobenzoyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;hydrochloride (PubChem CID 154915970) has the molecular formula C16H20ClFN2O3 and a molecular weight of 342.80 g/mol. Its IUPAC name is (4aS,8aS)-7-(2-fluorobenzoyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(4aS,8aS)-7-(2-fluorobenzoyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;hydrochloride
PubChem CID154915970
Molecular FormulaC16H20ClFN2O3
Molecular Weight342.80 g/mol
Exact Mass342.11
IUPAC Name(4aS,8aS)-7-(2-fluorobenzoyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;hydrochloride
SMILESCl.O=C(c1ccccc1F)N1CC[C@@]2(C(=O)O)CCCN[C@@H]2C1
InChIInChI=1S/C16H19FN2O3.ClH/c17-12-5-2-1-4-11(12)14(20)19-9-7-16(15(21)22)6-3-8-18-13(16)10-19;/h1-2,4-5,13,18H,3,6-10H2,(H,21,22);1H/t13-,16+;/m1./s1
InChIKeyRPBXJBLLLXXBBJ-CACIRBSMSA-N
XLogP1.92
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aS,8aS)-7-(2-fluorobenzoyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;hydrochloride with MolForge

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Related Compounds

(4aS,8aR)-6-(2,4-difluoro-3-methoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
CID 56902030
(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129368662
(4aS,8aR)-6-(2,3-dimethoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
CID 56901790
(4aS,8aS)-7-(2-chlorobenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135115571
(2-fluorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone
CID 82243413
3-ethyl-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63146811
(2-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 90608763
2,7-diazaspiro[4.4]nonan-2-yl-(2-fluorophenyl)methanone
CID 82038235
(4aS,8aS)-1-methyl-7-(2-phenylbenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135119512
(2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62972888
(3-aminoazetidin-1-yl)-(2-fluorophenyl)methanone
CID 63755092
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-(2-fluorobenzoyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;hydrochloride?
The IUPAC name of (4aS,8aS)-7-(2-fluorobenzoyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;hydrochloride (CID 154915970) is (4aS,8aS)-7-(2-fluorobenzoyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;hydrochloride.
What is the SMILES notation for (4aS,8aS)-7-(2-fluorobenzoyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;hydrochloride?
The canonical SMILES for (4aS,8aS)-7-(2-fluorobenzoyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;hydrochloride is Cl.O=C(c1ccccc1F)N1CC[C@@]2(C(=O)O)CCCN[C@@H]2C1.
What is the InChIKey of (4aS,8aS)-7-(2-fluorobenzoyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;hydrochloride?
The InChIKey is RPBXJBLLLXXBBJ-CACIRBSMSA-N. The full InChI is InChI=1S/C16H19FN2O3.ClH/c17-12-5-2-1-4-11(12)14(20)19-9-7-16(15(21)22)6-3-8-18-13(16)10-19;/h1-2,4-5,13,18H,3,6-10H2,(H,21,22);1H/t13-,16+;/m1./s1.
What are the key properties of (4aS,8aS)-7-(2-fluorobenzoyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;hydrochloride?
(4aS,8aS)-7-(2-fluorobenzoyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;hydrochloride has a molecular weight of 342.80 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-(2-fluorobenzoyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;hydrochloride is sourced from PubChem (CID 154915970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).