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

C18H22F2N2O3 — CID 56899768

IUPAC(4aS,8aR)-6-[3-(2,4-difluorophenyl)propanoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESO=C(CCc1ccc(F)cc1F)N1CC[C@H]2NCCC[C@]2(C(=O)O)C1
InChIInChI=1S/C18H22F2N2O3/c19-13-4-2-12(14(20)10-13)3-5-16(23)22-9-6-15-18(11-22,17(24)25)7-1-8-21-15/h2,4,10,15,21H,1,3,5-9,11H2,(H,24,25)/t15-,18+/m1/s1
InChIKeyUCUGZVMGUVJJJU-QAPCUYQASA-N
MW352.38 g/mol
LogP1.95
Rot. Bonds4

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

(4aS,8aR)-6-[3-(2,4-difluorophenyl)propanoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (PubChem CID 56899768) has the molecular formula C18H22F2N2O3 and a molecular weight of 352.38 g/mol. Its IUPAC name is (4aS,8aR)-6-[3-(2,4-difluorophenyl)propanoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aR)-6-[3-(2,4-difluorophenyl)propanoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
PubChem CID56899768
Molecular FormulaC18H22F2N2O3
Molecular Weight352.38 g/mol
Exact Mass352.16
IUPAC Name(4aS,8aR)-6-[3-(2,4-difluorophenyl)propanoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESO=C(CCc1ccc(F)cc1F)N1CC[C@H]2NCCC[C@]2(C(=O)O)C1
InChIInChI=1S/C18H22F2N2O3/c19-13-4-2-12(14(20)10-13)3-5-16(23)22-9-6-15-18(11-22,17(24)25)7-1-8-21-15/h2,4,10,15,21H,1,3,5-9,11H2,(H,24,25)/t15-,18+/m1/s1
InChIKeyUCUGZVMGUVJJJU-QAPCUYQASA-N
XLogP1.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[3-(2,4-difluorophenyl)propanoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aR)-6-[3-(2,4-difluorophenyl)propanoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (CID 56899768) is (4aS,8aR)-6-[3-(2,4-difluorophenyl)propanoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aR)-6-[3-(2,4-difluorophenyl)propanoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aR)-6-[3-(2,4-difluorophenyl)propanoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is O=C(CCc1ccc(F)cc1F)N1CC[C@H]2NCCC[C@]2(C(=O)O)C1.
What is the InChIKey of (4aS,8aR)-6-[3-(2,4-difluorophenyl)propanoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The InChIKey is UCUGZVMGUVJJJU-QAPCUYQASA-N. The full InChI is InChI=1S/C18H22F2N2O3/c19-13-4-2-12(14(20)10-13)3-5-16(23)22-9-6-15-18(11-22,17(24)25)7-1-8-21-15/h2,4,10,15,21H,1,3,5-9,11H2,(H,24,25)/t15-,18+/m1/s1.
What are the key properties of (4aS,8aR)-6-[3-(2,4-difluorophenyl)propanoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
(4aS,8aR)-6-[3-(2,4-difluorophenyl)propanoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid has a molecular weight of 352.38 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[3-(2,4-difluorophenyl)propanoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 56899768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).