(4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C22H24FN3O2 — CID 30877114

IUPAC(4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1cccnc1)N1CC[C@H]2[C@H](CCC(=O)N2CCc2ccccc2F)C1
InChIInChI=1S/C22H24FN3O2/c23-19-6-2-1-4-16(19)9-13-26-20-10-12-25(15-18(20)7-8-21(26)27)22(28)17-5-3-11-24-14-17/h1-6,11,14,18,20H,7-10,12-13,15H2/t18-,20+/m1/s1
InChIKeyZWYCVWLGTHZYKP-QUCCMNQESA-N
MW381.45 g/mol
LogP2.92
Rot. Bonds4

About (4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 30877114) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is (4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID30877114
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name(4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1cccnc1)N1CC[C@H]2[C@H](CCC(=O)N2CCc2ccccc2F)C1
InChIInChI=1S/C22H24FN3O2/c23-19-6-2-1-4-16(19)9-13-26-20-10-12-25(15-18(20)7-8-21(26)27)22(28)17-5-3-11-24-14-17/h1-6,11,14,18,20H,7-10,12-13,15H2/t18-,20+/m1/s1
InChIKeyZWYCVWLGTHZYKP-QUCCMNQESA-N
XLogP2.92
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aR,8aS)-6-[2-(2-fluorophenyl)acetyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133118241
[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 45180036
(4aS,8aR)-6-(3-hydroxybenzoyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70710494
(4aS,8aR)-6-(6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70708685
(4aS,8aR)-6-(6-oxo-1H-pyrazine-3-carbonyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70733695
(4aS,8aR)-1-(4-hydroxybutyl)-6-(3-pyridin-3-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154894611
(4aR,8aS)-6-(1,3-benzodioxole-5-carbonyl)-1-[2-(3-fluorophenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26274530
[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
CID 4742783
(4aS,8aR)-1-(2-aminoethyl)-6-[4-(hydroxymethyl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154892014
(4aR,8aS)-1-(2-methoxyethyl)-6-(4-phenylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 118755495
[4-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95809453
(4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885637

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 30877114) is (4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C(c1cccnc1)N1CC[C@H]2[C@H](CCC(=O)N2CCc2ccccc2F)C1.
What is the InChIKey of (4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is ZWYCVWLGTHZYKP-QUCCMNQESA-N. The full InChI is InChI=1S/C22H24FN3O2/c23-19-6-2-1-4-16(19)9-13-26-20-10-12-25(15-18(20)7-8-21(26)27)22(28)17-5-3-11-24-14-17/h1-6,11,14,18,20H,7-10,12-13,15H2/t18-,20+/m1/s1.
What are the key properties of (4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 381.45 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 30877114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).