4-chloro-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one

C16H17ClN2O — CID 19748106

IUPAC4-chloro-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
SMILESO=C1C2=C(CC3c4cccc(Cl)c4CCN13)NCCC2
InChIInChI=1S/C16H17ClN2O/c17-13-5-1-3-11-10(13)6-8-19-15(11)9-14-12(16(19)20)4-2-7-18-14/h1,3,5,15,18H,2,4,6-9H2
InChIKeyPFZZJDHZDVGOQV-UHFFFAOYSA-N
MW288.78 g/mol
LogP2.81
Rot. Bonds

About 4-chloro-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one

4-chloro-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one (PubChem CID 19748106) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 4-chloro-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one.

Molecular Properties

Compound Name4-chloro-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
PubChem CID19748106
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name4-chloro-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
SMILESO=C1C2=C(CC3c4cccc(Cl)c4CCN13)NCCC2
InChIInChI=1S/C16H17ClN2O/c17-13-5-1-3-11-10(13)6-8-19-15(11)9-14-12(16(19)20)4-2-7-18-14/h1,3,5,15,18H,2,4,6-9H2
InChIKeyPFZZJDHZDVGOQV-UHFFFAOYSA-N
XLogP2.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
The IUPAC name of 4-chloro-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one (CID 19748106) is 4-chloro-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one.
What is the SMILES notation for 4-chloro-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
The canonical SMILES for 4-chloro-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one is O=C1C2=C(CC3c4cccc(Cl)c4CCN13)NCCC2.
What is the InChIKey of 4-chloro-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
The InChIKey is PFZZJDHZDVGOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c17-13-5-1-3-11-10(13)6-8-19-15(11)9-14-12(16(19)20)4-2-7-18-14/h1,3,5,15,18H,2,4,6-9H2.
What are the key properties of 4-chloro-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
4-chloro-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one has a molecular weight of 288.78 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one is sourced from PubChem (CID 19748106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).