10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,9a,10-octahydropyrido[3,4-b][1,6]naphthyridine-1,9-dione

C17H15BrFN3O2 — CID 91159188

IUPAC10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,9a,10-octahydropyrido[3,4-b][1,6]naphthyridine-1,9-dione
SMILESO=C1NCCC2=C1C(c1ccc(F)c(Br)c1)C1C(=O)CNCC1=N2
InChIInChI=1S/C17H15BrFN3O2/c18-9-5-8(1-2-10(9)19)14-15-12(6-20-7-13(15)23)22-11-3-4-21-17(24)16(11)14/h1-2,5,14-15,20H,3-4,6-7H2,(H,21,24)
InChIKeyDRPLKZYPORSZMQ-UHFFFAOYSA-N
MW392.23 g/mol
LogP1.69
Rot. Bonds1

About 10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,9a,10-octahydropyrido[3,4-b][1,6]naphthyridine-1,9-dione

10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,9a,10-octahydropyrido[3,4-b][1,6]naphthyridine-1,9-dione (PubChem CID 91159188) has the molecular formula C17H15BrFN3O2 and a molecular weight of 392.23 g/mol. Its IUPAC name is 10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,9a,10-octahydropyrido[3,4-b][1,6]naphthyridine-1,9-dione.

Molecular Properties

Compound Name10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,9a,10-octahydropyrido[3,4-b][1,6]naphthyridine-1,9-dione
PubChem CID91159188
Molecular FormulaC17H15BrFN3O2
Molecular Weight392.23 g/mol
Exact Mass391.03
IUPAC Name10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,9a,10-octahydropyrido[3,4-b][1,6]naphthyridine-1,9-dione
SMILESO=C1NCCC2=C1C(c1ccc(F)c(Br)c1)C1C(=O)CNCC1=N2
InChIInChI=1S/C17H15BrFN3O2/c18-9-5-8(1-2-10(9)19)14-15-12(6-20-7-13(15)23)22-11-3-4-21-17(24)16(11)14/h1-2,5,14-15,20H,3-4,6-7H2,(H,21,24)
InChIKeyDRPLKZYPORSZMQ-UHFFFAOYSA-N
XLogP1.69
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,9a,10-octahydropyrido[3,4-b][1,6]naphthyridine-1,9-dione with MolForge

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Related Compounds

8-(3-bromo-4-fluorophenyl)-12-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
CID 57276296
(8S)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
CID 57271317
9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one
CID 91521264
10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one
CID 90766230
methyl (4R)-4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91371746
(9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,5,6,7,8a,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
CID 57137268
8-(3-bromo-4-fluorophenyl)-4-tert-butyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
CID 91564387
4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carbonitrile
CID 10109250
5-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,5a,8,9-tetrahydro-1H-thiopyrano[3,4-b]quinoline-4,6-dione
CID 57039057
8-(4-bromo-3-chlorophenyl)-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
CID 57232105
(4R)-4-(3-bromo-4-fluorophenyl)imidazolidin-2-one
CID 130723631
8-(3-bromo-4-chlorophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
CID 91178962

Frequently Asked Questions

What is the IUPAC name of 10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,9a,10-octahydropyrido[3,4-b][1,6]naphthyridine-1,9-dione?
The IUPAC name of 10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,9a,10-octahydropyrido[3,4-b][1,6]naphthyridine-1,9-dione (CID 91159188) is 10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,9a,10-octahydropyrido[3,4-b][1,6]naphthyridine-1,9-dione.
What is the SMILES notation for 10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,9a,10-octahydropyrido[3,4-b][1,6]naphthyridine-1,9-dione?
The canonical SMILES for 10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,9a,10-octahydropyrido[3,4-b][1,6]naphthyridine-1,9-dione is O=C1NCCC2=C1C(c1ccc(F)c(Br)c1)C1C(=O)CNCC1=N2.
What is the InChIKey of 10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,9a,10-octahydropyrido[3,4-b][1,6]naphthyridine-1,9-dione?
The InChIKey is DRPLKZYPORSZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O2/c18-9-5-8(1-2-10(9)19)14-15-12(6-20-7-13(15)23)22-11-3-4-21-17(24)16(11)14/h1-2,5,14-15,20H,3-4,6-7H2,(H,21,24).
What are the key properties of 10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,9a,10-octahydropyrido[3,4-b][1,6]naphthyridine-1,9-dione?
10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,9a,10-octahydropyrido[3,4-b][1,6]naphthyridine-1,9-dione has a molecular weight of 392.23 g/mol, XLogP of 1.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,9a,10-octahydropyrido[3,4-b][1,6]naphthyridine-1,9-dione is sourced from PubChem (CID 91159188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).