(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

C20H25FN4O — CID 133127214

IUPAC(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
SMILESO=C1CC[C@@H]2CN(Cc3cccc(F)c3)CC[C@@H]2N1CCc1cnc[nH]1
InChIInChI=1S/C20H25FN4O/c21-17-3-1-2-15(10-17)12-24-8-7-19-16(13-24)4-5-20(26)25(19)9-6-18-11-22-14-23-18/h1-3,10-11,14,16,19H,4-9,12-13H2,(H,22,23)/t16-,19+/m1/s1
InChIKeyVDNDGBFJVHEYFN-APWZRJJASA-N
MW356.44 g/mol
LogP2.60
Rot. Bonds5

About (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

(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 (PubChem CID 133127214) has the molecular formula C20H25FN4O and a molecular weight of 356.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133127214
Molecular FormulaC20H25FN4O
Molecular Weight356.44 g/mol
Exact Mass356.20
IUPAC Name(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
SMILESO=C1CC[C@@H]2CN(Cc3cccc(F)c3)CC[C@@H]2N1CCc1cnc[nH]1
InChIInChI=1S/C20H25FN4O/c21-17-3-1-2-15(10-17)12-24-8-7-19-16(13-24)4-5-20(26)25(19)9-6-18-11-22-14-23-18/h1-3,10-11,14,16,19H,4-9,12-13H2,(H,22,23)/t16-,19+/m1/s1
InChIKeyVDNDGBFJVHEYFN-APWZRJJASA-N
XLogP2.60
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,8aS)-6-(furan-3-ylmethyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133127391
(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophen-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56908452
(4aR,8aS)-6-(furan-2-ylmethyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133128744
(4aS,8aR)-6-[(2-fluoro-4-methoxyphenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70773022
(4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(3-phenylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133134485
(4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133122800
(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)-1-[2-(1H-imidazol-5-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133135271
(4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164639364
(4aR,8aS)-6-(3-cyclopropylpropanoyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133123870
(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(5-methyl-1H-pyrazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56914731
(4aS,8aR)-6-(3-ethyl-1,2-oxazole-5-carbonyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70727846

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CC[C@@H]2CN(Cc3cccc(F)c3)CC[C@@H]2N1CCc1cnc[nH]1.
What is the InChIKey of (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?
The InChIKey is VDNDGBFJVHEYFN-APWZRJJASA-N. The full InChI is InChI=1S/C20H25FN4O/c21-17-3-1-2-15(10-17)12-24-8-7-19-16(13-24)4-5-20(26)25(19)9-6-18-11-22-14-23-18/h1-3,10-11,14,16,19H,4-9,12-13H2,(H,22,23)/t16-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 356.44 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133127214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).