[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone

C22H26FN3O — CID 110133490

IUPAC[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone
SMILESC[C@]12CCCN(C(=O)c3ccnc(Cc4cccc(F)c4)c3)[C@@H]1CCCN2
InChIInChI=1S/C22H26FN3O/c1-22-9-4-12-26(20(22)7-3-10-25-22)21(27)17-8-11-24-19(15-17)14-16-5-2-6-18(23)13-16/h2,5-6,8,11,13,15,20,25H,3-4,7,9-10,12,14H2,1H3/t20-,22+/m1/s1
InChIKeyPNOCUBAYKPPHBZ-IRLDBZIGSA-N
MW367.47 g/mol
LogP3.56
Rot. Bonds3

About [(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone

[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone (PubChem CID 110133490) has the molecular formula C22H26FN3O and a molecular weight of 367.47 g/mol. Its IUPAC name is [(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone.

Molecular Properties

Compound Name[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone
PubChem CID110133490
Molecular FormulaC22H26FN3O
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone
SMILESC[C@]12CCCN(C(=O)c3ccnc(Cc4cccc(F)c4)c3)[C@@H]1CCCN2
InChIInChI=1S/C22H26FN3O/c1-22-9-4-12-26(20(22)7-3-10-25-22)21(27)17-8-11-24-19(15-17)14-16-5-2-6-18(23)13-16/h2,5-6,8,11,13,15,20,25H,3-4,7,9-10,12,14H2,1H3/t20-,22+/m1/s1
InChIKeyPNOCUBAYKPPHBZ-IRLDBZIGSA-N
XLogP3.56
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone with MolForge

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Related Compounds

1-[(4aS,8aS)-5-[2-[(4-fluorophenyl)methyl]pyridine-4-carbonyl]-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110140511
1-[2-[(3-fluorophenyl)methyl]pyridine-4-carbonyl]-4-methylpiperidine-4-carboxamide
CID 110090407
[(2S)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone
CID 129455330
[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[5-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone
CID 110140454
2-[(3-fluorophenyl)methyl]-N-[(3R)-2-oxopiperidin-3-yl]pyridine-4-carboxamide
CID 125017627
[(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-pyridinyl]methanone
CID 129453940
(5S)-7-[2-[(3-fluorophenyl)methyl]pyridine-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125018428
[(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-[6-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone
CID 110140482
1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-(2,6-dimethoxyphenoxy)ethanone
CID 110141356
[2-[(3-fluorophenyl)methyl]-4-pyridinyl]-[4-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methanone
CID 110152225
2-[(3-fluorophenyl)methyl]-N-(2-methylpyrazol-3-yl)pyridine-4-carboxamide
CID 110111970
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-fluorophenyl)methyl]pyridine-4-carboxamide
CID 124970015

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone?
The IUPAC name of [(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone (CID 110133490) is [(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone.
What is the SMILES notation for [(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone?
The canonical SMILES for [(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone is C[C@]12CCCN(C(=O)c3ccnc(Cc4cccc(F)c4)c3)[C@@H]1CCCN2.
What is the InChIKey of [(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone?
The InChIKey is PNOCUBAYKPPHBZ-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H26FN3O/c1-22-9-4-12-26(20(22)7-3-10-25-22)21(27)17-8-11-24-19(15-17)14-16-5-2-6-18(23)13-16/h2,5-6,8,11,13,15,20,25H,3-4,7,9-10,12,14H2,1H3/t20-,22+/m1/s1.
What are the key properties of [(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone?
[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone has a molecular weight of 367.47 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone is sourced from PubChem (CID 110133490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).