9-acetyl-10-methyl-2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-g][1,7]naphthyridin-12-one

C16H22N2O2 — CID 58357087

IUPAC9-acetyl-10-methyl-2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-g][1,7]naphthyridin-12-one
SMILESCC(=O)C1CCCc2cc3c(c(=O)n2C1C)NCCC3
InChIInChI=1S/C16H22N2O2/c1-10-14(11(2)19)7-3-6-13-9-12-5-4-8-17-15(12)16(20)18(10)13/h9-10,14,17H,3-8H2,1-2H3
InChIKeyGTYHSKIRBINKSC-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.31
Rot. Bonds1

About 9-acetyl-10-methyl-2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-g][1,7]naphthyridin-12-one

9-acetyl-10-methyl-2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-g][1,7]naphthyridin-12-one (PubChem CID 58357087) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 9-acetyl-10-methyl-2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-g][1,7]naphthyridin-12-one.

Molecular Properties

Compound Name9-acetyl-10-methyl-2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-g][1,7]naphthyridin-12-one
PubChem CID58357087
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name9-acetyl-10-methyl-2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-g][1,7]naphthyridin-12-one
SMILESCC(=O)C1CCCc2cc3c(c(=O)n2C1C)NCCC3
InChIInChI=1S/C16H22N2O2/c1-10-14(11(2)19)7-3-6-13-9-12-5-4-8-17-15(12)16(20)18(10)13/h9-10,14,17H,3-8H2,1-2H3
InChIKeyGTYHSKIRBINKSC-UHFFFAOYSA-N
XLogP2.31
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-acetyl-10-methyl-2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-g][1,7]naphthyridin-12-one?
The IUPAC name of 9-acetyl-10-methyl-2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-g][1,7]naphthyridin-12-one (CID 58357087) is 9-acetyl-10-methyl-2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-g][1,7]naphthyridin-12-one.
What is the SMILES notation for 9-acetyl-10-methyl-2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-g][1,7]naphthyridin-12-one?
The canonical SMILES for 9-acetyl-10-methyl-2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-g][1,7]naphthyridin-12-one is CC(=O)C1CCCc2cc3c(c(=O)n2C1C)NCCC3.
What is the InChIKey of 9-acetyl-10-methyl-2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-g][1,7]naphthyridin-12-one?
The InChIKey is GTYHSKIRBINKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-10-14(11(2)19)7-3-6-13-9-12-5-4-8-17-15(12)16(20)18(10)13/h9-10,14,17H,3-8H2,1-2H3.
What are the key properties of 9-acetyl-10-methyl-2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-g][1,7]naphthyridin-12-one?
9-acetyl-10-methyl-2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-g][1,7]naphthyridin-12-one has a molecular weight of 274.36 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyl-10-methyl-2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-g][1,7]naphthyridin-12-one is sourced from PubChem (CID 58357087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).