1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one

C24H29FN2O — CID 97015516

IUPAC1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one
SMILESO=C(CCc1cccc(F)c1)N1CC[C@H]2[C@@H](CCCN2Cc2ccccc2)C1
InChIInChI=1S/C24H29FN2O/c25-22-10-4-8-19(16-22)11-12-24(28)27-15-13-23-21(18-27)9-5-14-26(23)17-20-6-2-1-3-7-20/h1-4,6-8,10,16,21,23H,5,9,11-15,17-18H2/t21-,23-/m0/s1
InChIKeyZYUSPPWJCOHYAU-GMAHTHKFSA-N
MW380.51 g/mol
LogP4.27
Rot. Bonds5

About 1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one

1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one (PubChem CID 97015516) has the molecular formula C24H29FN2O and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one
PubChem CID97015516
Molecular FormulaC24H29FN2O
Molecular Weight380.51 g/mol
Exact Mass380.23
IUPAC Name1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one
SMILESO=C(CCc1cccc(F)c1)N1CC[C@H]2[C@@H](CCCN2Cc2ccccc2)C1
InChIInChI=1S/C24H29FN2O/c25-22-10-4-8-19(16-22)11-12-24(28)27-15-13-23-21(18-27)9-5-14-26(23)17-20-6-2-1-3-7-20/h1-4,6-8,10,16,21,23H,5,9,11-15,17-18H2/t21-,23-/m0/s1
InChIKeyZYUSPPWJCOHYAU-GMAHTHKFSA-N
XLogP4.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one with MolForge

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Related Compounds

1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 97283699
(2S)-1-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one
CID 124593091
(2S)-1-[(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one
CID 124689542
2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-3-yl]-2-methylpropanoic acid
CID 86782835
3-(3-fluorophenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 110887276
[(4aR,8aS)-1-[(3,5-difluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 56643300
[(4aR,8aS)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(3-fluorophenyl)methanone
CID 42451284
1-(4-cyclopropylpiperazin-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 86853553
1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 45196713
[(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[1-(methoxymethyl)cyclopropyl]methanone
CID 129358270
1-[3-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 110249457
1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 110798188

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one?
The IUPAC name of 1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one (CID 97015516) is 1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one is O=C(CCc1cccc(F)c1)N1CC[C@H]2[C@@H](CCCN2Cc2ccccc2)C1.
What is the InChIKey of 1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one?
The InChIKey is ZYUSPPWJCOHYAU-GMAHTHKFSA-N. The full InChI is InChI=1S/C24H29FN2O/c25-22-10-4-8-19(16-22)11-12-24(28)27-15-13-23-21(18-27)9-5-14-26(23)17-20-6-2-1-3-7-20/h1-4,6-8,10,16,21,23H,5,9,11-15,17-18H2/t21-,23-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one?
1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one has a molecular weight of 380.51 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one is sourced from PubChem (CID 97015516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).