4-[[1-(oxan-4-yl)azepan-4-yl]methyl]-1,6-naphthyridine

C20H27N3O — CID 118747432

IUPAC4-[[1-(oxan-4-yl)azepan-4-yl]methyl]-1,6-naphthyridine
SMILESc1cc2nccc(CC3CCCN(C4CCOCC4)CC3)c2cn1
InChIInChI=1S/C20H27N3O/c1-2-16(5-11-23(10-1)18-6-12-24-13-7-18)14-17-3-9-22-20-4-8-21-15-19(17)20/h3-4,8-9,15-16,18H,1-2,5-7,10-14H2
InChIKeyCYTVVHVSVABXRD-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.45
Rot. Bonds3

About 4-[[1-(oxan-4-yl)azepan-4-yl]methyl]-1,6-naphthyridine

4-[[1-(oxan-4-yl)azepan-4-yl]methyl]-1,6-naphthyridine (PubChem CID 118747432) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 4-[[1-(oxan-4-yl)azepan-4-yl]methyl]-1,6-naphthyridine.

Molecular Properties

Compound Name4-[[1-(oxan-4-yl)azepan-4-yl]methyl]-1,6-naphthyridine
PubChem CID118747432
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name4-[[1-(oxan-4-yl)azepan-4-yl]methyl]-1,6-naphthyridine
SMILESc1cc2nccc(CC3CCCN(C4CCOCC4)CC3)c2cn1
InChIInChI=1S/C20H27N3O/c1-2-16(5-11-23(10-1)18-6-12-24-13-7-18)14-17-3-9-22-20-4-8-21-15-19(17)20/h3-4,8-9,15-16,18H,1-2,5-7,10-14H2
InChIKeyCYTVVHVSVABXRD-UHFFFAOYSA-N
XLogP3.45
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(oxan-4-yl)azepan-4-yl]methyl]-1,6-naphthyridine?
The IUPAC name of 4-[[1-(oxan-4-yl)azepan-4-yl]methyl]-1,6-naphthyridine (CID 118747432) is 4-[[1-(oxan-4-yl)azepan-4-yl]methyl]-1,6-naphthyridine.
What is the SMILES notation for 4-[[1-(oxan-4-yl)azepan-4-yl]methyl]-1,6-naphthyridine?
The canonical SMILES for 4-[[1-(oxan-4-yl)azepan-4-yl]methyl]-1,6-naphthyridine is c1cc2nccc(CC3CCCN(C4CCOCC4)CC3)c2cn1.
What is the InChIKey of 4-[[1-(oxan-4-yl)azepan-4-yl]methyl]-1,6-naphthyridine?
The InChIKey is CYTVVHVSVABXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-2-16(5-11-23(10-1)18-6-12-24-13-7-18)14-17-3-9-22-20-4-8-21-15-19(17)20/h3-4,8-9,15-16,18H,1-2,5-7,10-14H2.
What are the key properties of 4-[[1-(oxan-4-yl)azepan-4-yl]methyl]-1,6-naphthyridine?
4-[[1-(oxan-4-yl)azepan-4-yl]methyl]-1,6-naphthyridine has a molecular weight of 325.46 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(oxan-4-yl)azepan-4-yl]methyl]-1,6-naphthyridine is sourced from PubChem (CID 118747432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).