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

C15H22FN5O — CID 70743436

IUPAC(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(c3ncc(F)cn3)CC[C@H]21
InChIInChI=1S/C15H22FN5O/c1-17-5-7-21-13-4-6-20(10-11(13)2-3-14(21)22)15-18-8-12(16)9-19-15/h8-9,11,13,17H,2-7,10H2,1H3/t11-,13+/m0/s1
InChIKeyVIXWDARZJJHZQB-WCQYABFASA-N
MW307.37 g/mol
LogP0.65
Rot. Bonds4

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

(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70743436) has the molecular formula C15H22FN5O and a molecular weight of 307.37 g/mol. Its IUPAC name is (4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[2-(methylamino)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-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70743436
Molecular FormulaC15H22FN5O
Molecular Weight307.37 g/mol
Exact Mass307.18
IUPAC Name(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(c3ncc(F)cn3)CC[C@H]21
InChIInChI=1S/C15H22FN5O/c1-17-5-7-21-13-4-6-20(10-11(13)2-3-14(21)22)15-18-8-12(16)9-19-15/h8-9,11,13,17H,2-7,10H2,1H3/t11-,13+/m0/s1
InChIKeyVIXWDARZJJHZQB-WCQYABFASA-N
XLogP0.65
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[2-(methylamino)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-(methylamino)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-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70743436) is (4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[2-(methylamino)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-(methylamino)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-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CNCCN1C(=O)CC[C@H]2CN(c3ncc(F)cn3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is VIXWDARZJJHZQB-WCQYABFASA-N. The full InChI is InChI=1S/C15H22FN5O/c1-17-5-7-21-13-4-6-20(10-11(13)2-3-14(21)22)15-18-8-12(16)9-19-15/h8-9,11,13,17H,2-7,10H2,1H3/t11-,13+/m0/s1.
What are the key properties of (4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 307.37 g/mol, XLogP of 0.65, 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-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70743436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).