5-chloro-2-(7-methyl-2,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridin-1-yl)-[1,3]oxazolo[4,5-b]pyridine

C15H19ClN4O — CID 170171730

IUPAC5-chloro-2-(7-methyl-2,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridin-1-yl)-[1,3]oxazolo[4,5-b]pyridine
SMILESCN1CCC2CCCN(c3nc4nc(Cl)ccc4o3)C2C1
InChIInChI=1S/C15H19ClN4O/c1-19-8-6-10-3-2-7-20(11(10)9-19)15-18-14-12(21-15)4-5-13(16)17-14/h4-5,10-11H,2-3,6-9H2,1H3
InChIKeyDJZKSQXKYCNHEX-UHFFFAOYSA-N
MW306.80 g/mol
LogP2.80
Rot. Bonds1

About 5-chloro-2-(7-methyl-2,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridin-1-yl)-[1,3]oxazolo[4,5-b]pyridine

5-chloro-2-(7-methyl-2,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridin-1-yl)-[1,3]oxazolo[4,5-b]pyridine (PubChem CID 170171730) has the molecular formula C15H19ClN4O and a molecular weight of 306.80 g/mol. Its IUPAC name is 5-chloro-2-(7-methyl-2,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridin-1-yl)-[1,3]oxazolo[4,5-b]pyridine.

Molecular Properties

Compound Name5-chloro-2-(7-methyl-2,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridin-1-yl)-[1,3]oxazolo[4,5-b]pyridine
PubChem CID170171730
Molecular FormulaC15H19ClN4O
Molecular Weight306.80 g/mol
Exact Mass306.12
IUPAC Name5-chloro-2-(7-methyl-2,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridin-1-yl)-[1,3]oxazolo[4,5-b]pyridine
SMILESCN1CCC2CCCN(c3nc4nc(Cl)ccc4o3)C2C1
InChIInChI=1S/C15H19ClN4O/c1-19-8-6-10-3-2-7-20(11(10)9-19)15-18-14-12(21-15)4-5-13(16)17-14/h4-5,10-11H,2-3,6-9H2,1H3
InChIKeyDJZKSQXKYCNHEX-UHFFFAOYSA-N
XLogP2.80
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-chloro-2-(7-methyl-2,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridin-1-yl)-[1,3]oxazolo[4,5-b]pyridine?
The IUPAC name of 5-chloro-2-(7-methyl-2,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridin-1-yl)-[1,3]oxazolo[4,5-b]pyridine (CID 170171730) is 5-chloro-2-(7-methyl-2,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridin-1-yl)-[1,3]oxazolo[4,5-b]pyridine.
What is the SMILES notation for 5-chloro-2-(7-methyl-2,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridin-1-yl)-[1,3]oxazolo[4,5-b]pyridine?
The canonical SMILES for 5-chloro-2-(7-methyl-2,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridin-1-yl)-[1,3]oxazolo[4,5-b]pyridine is CN1CCC2CCCN(c3nc4nc(Cl)ccc4o3)C2C1.
What is the InChIKey of 5-chloro-2-(7-methyl-2,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridin-1-yl)-[1,3]oxazolo[4,5-b]pyridine?
The InChIKey is DJZKSQXKYCNHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O/c1-19-8-6-10-3-2-7-20(11(10)9-19)15-18-14-12(21-15)4-5-13(16)17-14/h4-5,10-11H,2-3,6-9H2,1H3.
What are the key properties of 5-chloro-2-(7-methyl-2,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridin-1-yl)-[1,3]oxazolo[4,5-b]pyridine?
5-chloro-2-(7-methyl-2,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridin-1-yl)-[1,3]oxazolo[4,5-b]pyridine has a molecular weight of 306.80 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(7-methyl-2,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridin-1-yl)-[1,3]oxazolo[4,5-b]pyridine is sourced from PubChem (CID 170171730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).