7-chloro-5-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-1,6-naphthyridin-2-one

C16H19ClN4O — CID 130307404

IUPAC7-chloro-5-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-1,6-naphthyridin-2-one
SMILESCN1[C@@H]2CC[C@H]1CC(Nc1nc(Cl)cc3[nH]c(=O)ccc13)C2
InChIInChI=1S/C16H19ClN4O/c1-21-10-2-3-11(21)7-9(6-10)18-16-12-4-5-15(22)19-13(12)8-14(17)20-16/h4-5,8-11H,2-3,6-7H2,1H3,(H,18,20)(H,19,22)/t9?,10-,11+
InChIKeyJBXQHDHODZIMOI-FGWVZKOKSA-N
MW318.81 g/mol
LogP2.61
Rot. Bonds2

About 7-chloro-5-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-1,6-naphthyridin-2-one

7-chloro-5-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-1,6-naphthyridin-2-one (PubChem CID 130307404) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 7-chloro-5-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name7-chloro-5-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-1,6-naphthyridin-2-one
PubChem CID130307404
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name7-chloro-5-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-1,6-naphthyridin-2-one
SMILESCN1[C@@H]2CC[C@H]1CC(Nc1nc(Cl)cc3[nH]c(=O)ccc13)C2
InChIInChI=1S/C16H19ClN4O/c1-21-10-2-3-11(21)7-9(6-10)18-16-12-4-5-15(22)19-13(12)8-14(17)20-16/h4-5,8-11H,2-3,6-7H2,1H3,(H,18,20)(H,19,22)/t9?,10-,11+
InChIKeyJBXQHDHODZIMOI-FGWVZKOKSA-N
XLogP2.61
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-1,6-naphthyridin-2-one?
The IUPAC name of 7-chloro-5-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-1,6-naphthyridin-2-one (CID 130307404) is 7-chloro-5-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-1,6-naphthyridin-2-one.
What is the SMILES notation for 7-chloro-5-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-1,6-naphthyridin-2-one?
The canonical SMILES for 7-chloro-5-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-1,6-naphthyridin-2-one is CN1[C@@H]2CC[C@H]1CC(Nc1nc(Cl)cc3[nH]c(=O)ccc13)C2.
What is the InChIKey of 7-chloro-5-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-1,6-naphthyridin-2-one?
The InChIKey is JBXQHDHODZIMOI-FGWVZKOKSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-21-10-2-3-11(21)7-9(6-10)18-16-12-4-5-15(22)19-13(12)8-14(17)20-16/h4-5,8-11H,2-3,6-7H2,1H3,(H,18,20)(H,19,22)/t9?,10-,11+.
What are the key properties of 7-chloro-5-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-1,6-naphthyridin-2-one?
7-chloro-5-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-1,6-naphthyridin-2-one has a molecular weight of 318.81 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-1,6-naphthyridin-2-one is sourced from PubChem (CID 130307404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).