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

C21H23FN2O3 — CID 42471535

IUPAC(4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-(furan-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1ccco1)N1CC[C@H]2[C@H](CCC(=O)N2CCc2cccc(F)c2)C1
InChIInChI=1S/C21H23FN2O3/c22-17-4-1-3-15(13-17)8-11-24-18-9-10-23(14-16(18)6-7-20(24)25)21(26)19-5-2-12-27-19/h1-5,12-13,16,18H,6-11,14H2/t16-,18+/m1/s1
InChIKeyZPOGERTVPIQNPR-AEFFLSMTSA-N
MW370.42 g/mol
LogP3.11
Rot. Bonds4

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

(4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-(furan-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 42471535) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is (4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-(furan-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-(furan-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID42471535
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name(4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-(furan-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1ccco1)N1CC[C@H]2[C@H](CCC(=O)N2CCc2cccc(F)c2)C1
InChIInChI=1S/C21H23FN2O3/c22-17-4-1-3-15(13-17)8-11-24-18-9-10-23(14-16(18)6-7-20(24)25)21(26)19-5-2-12-27-19/h1-5,12-13,16,18H,6-11,14H2/t16-,18+/m1/s1
InChIKeyZPOGERTVPIQNPR-AEFFLSMTSA-N
XLogP3.11
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-(furan-2-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-(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
(4aR,8aS)-6-(furan-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42373032
(4aS,8aR)-1-(1,3-benzodioxol-5-ylmethyl)-6-(3-fluorobenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133116570
(4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-[(E)-3-(furan-2-yl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 118755150
furan-2-yl-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 81206244
(4aR,8aS)-6-[(3-fluorophenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133127214
(4aS,8aR)-1-(2-aminoethyl)-6-(5-fluoro-2-methoxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56893009
(4aR,8aS)-6-[(1,3-diphenylpyrazol-4-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26348493
(4aR,8aS)-6-[3-(furan-2-yl)prop-2-enyl]-1-[2-(3-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 91940381
(4aR,8aS)-6-[4-(3-fluorophenyl)benzoyl]-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42482578
(4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(3-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42375914
1-[(3-fluorophenyl)methyl]-3-[1-(furan-2-carbonyl)piperidin-4-yl]imidazolidin-2-one
CID 50789358

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-(furan-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-(furan-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 42471535) is (4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-(furan-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-(furan-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-(furan-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C(c1ccco1)N1CC[C@H]2[C@H](CCC(=O)N2CCc2cccc(F)c2)C1.
What is the InChIKey of (4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-(furan-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is ZPOGERTVPIQNPR-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H23FN2O3/c22-17-4-1-3-15(13-17)8-11-24-18-9-10-23(14-16(18)6-7-20(24)25)21(26)19-5-2-12-27-19/h1-5,12-13,16,18H,6-11,14H2/t16-,18+/m1/s1.
What are the key properties of (4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-(furan-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-(furan-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 370.42 g/mol, XLogP of 3.11, 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-(3-fluorophenyl)ethyl]-6-(furan-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 42471535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).