(4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-1-(3-imidazol-1-ylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C18H23FN6O — CID 133139126

IUPAC(4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-1-(3-imidazol-1-ylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@@H]2CN(c3ncc(F)cn3)CC[C@@H]2N1CCCn1ccnc1
InChIInChI=1S/C18H23FN6O/c19-15-10-21-18(22-11-15)24-8-4-16-14(12-24)2-3-17(26)25(16)7-1-6-23-9-5-20-13-23/h5,9-11,13-14,16H,1-4,6-8,12H2/t14-,16+/m1/s1
InChIKeySTHPTLDQJVAJEH-ZBFHGGJFSA-N
MW358.42 g/mol
LogP1.72
Rot. Bonds5

About (4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-1-(3-imidazol-1-ylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-1-(3-imidazol-1-ylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 133139126) has the molecular formula C18H23FN6O and a molecular weight of 358.42 g/mol. Its IUPAC name is (4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-1-(3-imidazol-1-ylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-1-(3-imidazol-1-ylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID133139126
Molecular FormulaC18H23FN6O
Molecular Weight358.42 g/mol
Exact Mass358.19
IUPAC Name(4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-1-(3-imidazol-1-ylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@@H]2CN(c3ncc(F)cn3)CC[C@@H]2N1CCCn1ccnc1
InChIInChI=1S/C18H23FN6O/c19-15-10-21-18(22-11-15)24-8-4-16-14(12-24)2-3-17(26)25(16)7-1-6-23-9-5-20-13-23/h5,9-11,13-14,16H,1-4,6-8,12H2/t14-,16+/m1/s1
InChIKeySTHPTLDQJVAJEH-ZBFHGGJFSA-N
XLogP1.72
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-1-(3-imidazol-1-ylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-1-(3-imidazol-1-ylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-1-(3-imidazol-1-ylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 133139126) is (4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-1-(3-imidazol-1-ylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-1-(3-imidazol-1-ylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-1-(3-imidazol-1-ylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C1CC[C@@H]2CN(c3ncc(F)cn3)CC[C@@H]2N1CCCn1ccnc1.
What is the InChIKey of (4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-1-(3-imidazol-1-ylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is STHPTLDQJVAJEH-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H23FN6O/c19-15-10-21-18(22-11-15)24-8-4-16-14(12-24)2-3-17(26)25(16)7-1-6-23-9-5-20-13-23/h5,9-11,13-14,16H,1-4,6-8,12H2/t14-,16+/m1/s1.
What are the key properties of (4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-1-(3-imidazol-1-ylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-1-(3-imidazol-1-ylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 358.42 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-1-(3-imidazol-1-ylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 133139126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).