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

C16H17BrN2O — CID 19748104

IUPAC3-bromo-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
SMILESO=C1C2=C(CC3c4ccc(Br)cc4CCN13)NCCC2
InChIInChI=1S/C16H17BrN2O/c17-11-3-4-12-10(8-11)5-7-19-15(12)9-14-13(16(19)20)2-1-6-18-14/h3-4,8,15,18H,1-2,5-7,9H2
InChIKeyBHBQOJMVBDAFJG-UHFFFAOYSA-N
MW333.23 g/mol
LogP2.92
Rot. Bonds

About 3-bromo-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one

3-bromo-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one (PubChem CID 19748104) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 3-bromo-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one.

Molecular Properties

Compound Name3-bromo-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
PubChem CID19748104
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name3-bromo-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
SMILESO=C1C2=C(CC3c4ccc(Br)cc4CCN13)NCCC2
InChIInChI=1S/C16H17BrN2O/c17-11-3-4-12-10(8-11)5-7-19-15(12)9-14-13(16(19)20)2-1-6-18-14/h3-4,8,15,18H,1-2,5-7,9H2
InChIKeyBHBQOJMVBDAFJG-UHFFFAOYSA-N
XLogP2.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-bromo-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hexyl-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
CID 19748117
4-chloro-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
CID 19748106
4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8,15(20)-tetraen-14-one
CID 19748138
9-bromo-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one
CID 129137385
1,4-dimethoxy-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
CID 19748108
3-methyl-5,6,13,13a-tetrahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
CID 14781002
(8aS,12aR,13aR)-3-bromo-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
CID 57203888
(1R)-6-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 96980969
7-bromo-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one;7-bromo-2,3,4,5-tetrahydro-2-benzazepin-1-one;iodomethane
CID 158480149
3-bromo-6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoxalin-12-one
CID 79272071
2,3-dihydroxy-5,6,13,13a-tetrahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
CID 19748921
1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-3,3-difluoropiperidine
CID 169410374

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
The IUPAC name of 3-bromo-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one (CID 19748104) is 3-bromo-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one.
What is the SMILES notation for 3-bromo-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
The canonical SMILES for 3-bromo-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one is O=C1C2=C(CC3c4ccc(Br)cc4CCN13)NCCC2.
What is the InChIKey of 3-bromo-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
The InChIKey is BHBQOJMVBDAFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c17-11-3-4-12-10(8-11)5-7-19-15(12)9-14-13(16(19)20)2-1-6-18-14/h3-4,8,15,18H,1-2,5-7,9H2.
What are the key properties of 3-bromo-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
3-bromo-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one has a molecular weight of 333.23 g/mol, XLogP of 2.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one is sourced from PubChem (CID 19748104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).