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

C16H22ClFN4O — CID 70758161

IUPAC(4aS,8aR)-6-(5-chloro-3-fluoro-2-pyridinyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(c3ncc(Cl)cc3F)CC[C@H]21
InChIInChI=1S/C16H22ClFN4O/c1-19-5-7-22-14-4-6-21(10-11(14)2-3-15(22)23)16-13(18)8-12(17)9-20-16/h8-9,11,14,19H,2-7,10H2,1H3/t11-,14+/m0/s1
InChIKeyMLHJZFWULFTRIF-SMDDNHRTSA-N
MW340.83 g/mol
LogP1.91
Rot. Bonds4

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

(4aS,8aR)-6-(5-chloro-3-fluoro-2-pyridinyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70758161) has the molecular formula C16H22ClFN4O and a molecular weight of 340.83 g/mol. Its IUPAC name is (4aS,8aR)-6-(5-chloro-3-fluoro-2-pyridinyl)-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-chloro-3-fluoro-2-pyridinyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70758161
Molecular FormulaC16H22ClFN4O
Molecular Weight340.83 g/mol
Exact Mass340.15
IUPAC Name(4aS,8aR)-6-(5-chloro-3-fluoro-2-pyridinyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(c3ncc(Cl)cc3F)CC[C@H]21
InChIInChI=1S/C16H22ClFN4O/c1-19-5-7-22-14-4-6-21(10-11(14)2-3-15(22)23)16-13(18)8-12(17)9-20-16/h8-9,11,14,19H,2-7,10H2,1H3/t11-,14+/m0/s1
InChIKeyMLHJZFWULFTRIF-SMDDNHRTSA-N
XLogP1.91
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-(5-chloro-3-fluoro-2-pyridinyl)-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-chloro-3-fluoro-2-pyridinyl)-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-chloro-3-fluoro-2-pyridinyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70758161) is (4aS,8aR)-6-(5-chloro-3-fluoro-2-pyridinyl)-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-chloro-3-fluoro-2-pyridinyl)-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-chloro-3-fluoro-2-pyridinyl)-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(Cl)cc3F)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-(5-chloro-3-fluoro-2-pyridinyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is MLHJZFWULFTRIF-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H22ClFN4O/c1-19-5-7-22-14-4-6-21(10-11(14)2-3-15(22)23)16-13(18)8-12(17)9-20-16/h8-9,11,14,19H,2-7,10H2,1H3/t11-,14+/m0/s1.
What are the key properties of (4aS,8aR)-6-(5-chloro-3-fluoro-2-pyridinyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(5-chloro-3-fluoro-2-pyridinyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 340.83 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(5-chloro-3-fluoro-2-pyridinyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70758161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).