N-[4-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide

C24H26FN3O3 — CID 26338627

IUPACN-[4-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCC[C@@H]3CN(C(=O)c4ccccc4F)CC[C@@H]32)cc1
InChIInChI=1S/C24H26FN3O3/c1-16(29)26-19-10-8-17(9-11-19)23(30)28-13-4-5-18-15-27(14-12-22(18)28)24(31)20-6-2-3-7-21(20)25/h2-3,6-11,18,22H,4-5,12-15H2,1H3,(H,26,29)/t18-,22+/m1/s1
InChIKeyFKCFDJDWMSVHAA-GCJKJVERSA-N
MW423.49 g/mol
LogP3.55
Rot. Bonds3

About N-[4-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide

N-[4-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide (PubChem CID 26338627) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[4-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide
PubChem CID26338627
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC NameN-[4-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCC[C@@H]3CN(C(=O)c4ccccc4F)CC[C@@H]32)cc1
InChIInChI=1S/C24H26FN3O3/c1-16(29)26-19-10-8-17(9-11-19)23(30)28-13-4-5-18-15-27(14-12-22(18)28)24(31)20-6-2-3-7-21(20)25/h2-3,6-11,18,22H,4-5,12-15H2,1H3,(H,26,29)/t18-,22+/m1/s1
InChIKeyFKCFDJDWMSVHAA-GCJKJVERSA-N
XLogP3.55
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide with MolForge

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Related Compounds

N-[4-[(4aR,8aS)-6-(thiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide
CID 56860630
1-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone
CID 56855649
1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
CID 29182960
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2,4-difluorobenzamide
CID 58707971
(2-fluorophenyl)-(2-piperidin-4-ylpyrrolidin-1-yl)methanone
CID 60978270
ethyl 4-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate
CID 50803904
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
CID 126477348
[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclobutylmethanone
CID 26276561
(2S)-1-(2-fluorobenzoyl)-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 92668196
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 51934783
N-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]acetamide
CID 62918779
N-[4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl]acetamide
CID 669487

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide?
The IUPAC name of N-[4-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide (CID 26338627) is N-[4-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)N2CCC[C@@H]3CN(C(=O)c4ccccc4F)CC[C@@H]32)cc1.
What is the InChIKey of N-[4-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide?
The InChIKey is FKCFDJDWMSVHAA-GCJKJVERSA-N. The full InChI is InChI=1S/C24H26FN3O3/c1-16(29)26-19-10-8-17(9-11-19)23(30)28-13-4-5-18-15-27(14-12-22(18)28)24(31)20-6-2-3-7-21(20)25/h2-3,6-11,18,22H,4-5,12-15H2,1H3,(H,26,29)/t18-,22+/m1/s1.
What are the key properties of N-[4-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide?
N-[4-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide has a molecular weight of 423.49 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 26338627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).