3-(1-methylpiperidin-4-yl)oxy-6,9,10,11,12,12a-hexahydro-5H-azepino[2,1-f][1,6]naphthyridin-8-one

C19H27N3O2 — CID 143871011

IUPAC3-(1-methylpiperidin-4-yl)oxy-6,9,10,11,12,12a-hexahydro-5H-azepino[2,1-f][1,6]naphthyridin-8-one
SMILESCN1CCC(Oc2ccc3c(n2)CCN2C(=O)CCCCC32)CC1
InChIInChI=1S/C19H27N3O2/c1-21-11-8-14(9-12-21)24-18-7-6-15-16(20-18)10-13-22-17(15)4-2-3-5-19(22)23/h6-7,14,17H,2-5,8-13H2,1H3
InChIKeyQDWHSJBEXCRIHN-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.55
Rot. Bonds2

About 3-(1-methylpiperidin-4-yl)oxy-6,9,10,11,12,12a-hexahydro-5H-azepino[2,1-f][1,6]naphthyridin-8-one

3-(1-methylpiperidin-4-yl)oxy-6,9,10,11,12,12a-hexahydro-5H-azepino[2,1-f][1,6]naphthyridin-8-one (PubChem CID 143871011) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3-(1-methylpiperidin-4-yl)oxy-6,9,10,11,12,12a-hexahydro-5H-azepino[2,1-f][1,6]naphthyridin-8-one.

Molecular Properties

Compound Name3-(1-methylpiperidin-4-yl)oxy-6,9,10,11,12,12a-hexahydro-5H-azepino[2,1-f][1,6]naphthyridin-8-one
PubChem CID143871011
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name3-(1-methylpiperidin-4-yl)oxy-6,9,10,11,12,12a-hexahydro-5H-azepino[2,1-f][1,6]naphthyridin-8-one
SMILESCN1CCC(Oc2ccc3c(n2)CCN2C(=O)CCCCC32)CC1
InChIInChI=1S/C19H27N3O2/c1-21-11-8-14(9-12-21)24-18-7-6-15-16(20-18)10-13-22-17(15)4-2-3-5-19(22)23/h6-7,14,17H,2-5,8-13H2,1H3
InChIKeyQDWHSJBEXCRIHN-UHFFFAOYSA-N
XLogP2.55
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperidin-4-yl)oxy-6,9,10,11,12,12a-hexahydro-5H-azepino[2,1-f][1,6]naphthyridin-8-one?
The IUPAC name of 3-(1-methylpiperidin-4-yl)oxy-6,9,10,11,12,12a-hexahydro-5H-azepino[2,1-f][1,6]naphthyridin-8-one (CID 143871011) is 3-(1-methylpiperidin-4-yl)oxy-6,9,10,11,12,12a-hexahydro-5H-azepino[2,1-f][1,6]naphthyridin-8-one.
What is the SMILES notation for 3-(1-methylpiperidin-4-yl)oxy-6,9,10,11,12,12a-hexahydro-5H-azepino[2,1-f][1,6]naphthyridin-8-one?
The canonical SMILES for 3-(1-methylpiperidin-4-yl)oxy-6,9,10,11,12,12a-hexahydro-5H-azepino[2,1-f][1,6]naphthyridin-8-one is CN1CCC(Oc2ccc3c(n2)CCN2C(=O)CCCCC32)CC1.
What is the InChIKey of 3-(1-methylpiperidin-4-yl)oxy-6,9,10,11,12,12a-hexahydro-5H-azepino[2,1-f][1,6]naphthyridin-8-one?
The InChIKey is QDWHSJBEXCRIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-21-11-8-14(9-12-21)24-18-7-6-15-16(20-18)10-13-22-17(15)4-2-3-5-19(22)23/h6-7,14,17H,2-5,8-13H2,1H3.
What are the key properties of 3-(1-methylpiperidin-4-yl)oxy-6,9,10,11,12,12a-hexahydro-5H-azepino[2,1-f][1,6]naphthyridin-8-one?
3-(1-methylpiperidin-4-yl)oxy-6,9,10,11,12,12a-hexahydro-5H-azepino[2,1-f][1,6]naphthyridin-8-one has a molecular weight of 329.44 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-4-yl)oxy-6,9,10,11,12,12a-hexahydro-5H-azepino[2,1-f][1,6]naphthyridin-8-one is sourced from PubChem (CID 143871011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).