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

C17H21FN6O — CID 56908246

IUPAC(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-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(c3ncc(F)cn3)CC[C@H]2N1CCc1cnc[nH]1
InChIInChI=1S/C17H21FN6O/c18-13-7-20-17(21-8-13)23-5-4-15-12(10-23)1-2-16(25)24(15)6-3-14-9-19-11-22-14/h7-9,11-12,15H,1-6,10H2,(H,19,22)/t12-,15+/m0/s1
InChIKeyUFGKOMNGMGAAMK-SWLSCSKDSA-N
MW344.39 g/mol
LogP1.40
Rot. Bonds4

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

(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56908246) has the molecular formula C17H21FN6O and a molecular weight of 344.39 g/mol. Its IUPAC name is (4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56908246
Molecular FormulaC17H21FN6O
Molecular Weight344.39 g/mol
Exact Mass344.18
IUPAC Name(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-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(c3ncc(F)cn3)CC[C@H]2N1CCc1cnc[nH]1
InChIInChI=1S/C17H21FN6O/c18-13-7-20-17(21-8-13)23-5-4-15-12(10-23)1-2-16(25)24(15)6-3-14-9-19-11-22-14/h7-9,11-12,15H,1-6,10H2,(H,19,22)/t12-,15+/m0/s1
InChIKeyUFGKOMNGMGAAMK-SWLSCSKDSA-N
XLogP1.40
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-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 (4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56908246) is (4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-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 (4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-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(c3ncc(F)cn3)CC[C@H]2N1CCc1cnc[nH]1.
What is the InChIKey of (4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is UFGKOMNGMGAAMK-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H21FN6O/c18-13-7-20-17(21-8-13)23-5-4-15-12(10-23)1-2-16(25)24(15)6-3-14-9-19-11-22-14/h7-9,11-12,15H,1-6,10H2,(H,19,22)/t12-,15+/m0/s1.
What are the key properties of (4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-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 344.39 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-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 56908246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).