5-(3-bromo-4-fluorophenyl)-2,3,5,7,8,9-hexahydro-1H-cyclopenta[b][1,7]naphthyridine-4,6-dione

C17H14BrFN2O2 — CID 18000948

IUPAC5-(3-bromo-4-fluorophenyl)-2,3,5,7,8,9-hexahydro-1H-cyclopenta[b][1,7]naphthyridine-4,6-dione
SMILESO=C1CCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CNCC1=O)N2
InChIInChI=1S/C17H14BrFN2O2/c18-9-5-8(1-2-10(9)19)15-16-11(3-4-13(16)22)21-12-6-20-7-14(23)17(12)15/h1-2,5,15,20-21H,3-4,6-7H2
InChIKeyMVGIBFCDGKIFDX-UHFFFAOYSA-N
MW377.21 g/mol
LogP2.32
Rot. Bonds1

About 5-(3-bromo-4-fluorophenyl)-2,3,5,7,8,9-hexahydro-1H-cyclopenta[b][1,7]naphthyridine-4,6-dione

5-(3-bromo-4-fluorophenyl)-2,3,5,7,8,9-hexahydro-1H-cyclopenta[b][1,7]naphthyridine-4,6-dione (PubChem CID 18000948) has the molecular formula C17H14BrFN2O2 and a molecular weight of 377.21 g/mol. Its IUPAC name is 5-(3-bromo-4-fluorophenyl)-2,3,5,7,8,9-hexahydro-1H-cyclopenta[b][1,7]naphthyridine-4,6-dione.

Molecular Properties

Compound Name5-(3-bromo-4-fluorophenyl)-2,3,5,7,8,9-hexahydro-1H-cyclopenta[b][1,7]naphthyridine-4,6-dione
PubChem CID18000948
Molecular FormulaC17H14BrFN2O2
Molecular Weight377.21 g/mol
Exact Mass376.02
IUPAC Name5-(3-bromo-4-fluorophenyl)-2,3,5,7,8,9-hexahydro-1H-cyclopenta[b][1,7]naphthyridine-4,6-dione
SMILESO=C1CCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CNCC1=O)N2
InChIInChI=1S/C17H14BrFN2O2/c18-9-5-8(1-2-10(9)19)15-16-11(3-4-13(16)22)21-12-6-20-7-14(23)17(12)15/h1-2,5,15,20-21H,3-4,6-7H2
InChIKeyMVGIBFCDGKIFDX-UHFFFAOYSA-N
XLogP2.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.21
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-cyclopenta[b][1,6]naphthyridine-1,8-dione
CID 9951616
8-(3-Bromo-4-fluorophenyl)-5,11-dimethyl-2,5,11-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 9952421
5-(3-Bromo-4-fluorophenyl)-1,2,3,5,7,8,9,10-octahydrobenzo[b][1,7]naphthyridine-4,6-dione
CID 10178511
(9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
CID 10204192
8-(3-Bromo-4-fluorophenyl)-12-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
CID 10222215
(9R)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-1,8-dione
CID 10270913
(9R)-9-(3-bromo-4-fluorophenyl)-2-methyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
CID 10271733
(9S)-9-(3-bromo-4-fluorophenyl)-2-methyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
CID 10271734
(8R)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 10292952
9-(3-Bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b][1,7]naphthyridine-1,8-dione
CID 10293073
10-(3-Bromo-4-fluorophenyl)-2,3,4,5,6,7,8,10-octahydrobenzo[b][1,6]naphthyridine-1,9-dione
CID 10293811
(9S)-9-(3-bromo-4-fluorophenyl)-2-cyclopentyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
CID 44338799

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-fluorophenyl)-2,3,5,7,8,9-hexahydro-1H-cyclopenta[b][1,7]naphthyridine-4,6-dione?
The IUPAC name of 5-(3-bromo-4-fluorophenyl)-2,3,5,7,8,9-hexahydro-1H-cyclopenta[b][1,7]naphthyridine-4,6-dione (CID 18000948) is 5-(3-bromo-4-fluorophenyl)-2,3,5,7,8,9-hexahydro-1H-cyclopenta[b][1,7]naphthyridine-4,6-dione.
What is the SMILES notation for 5-(3-bromo-4-fluorophenyl)-2,3,5,7,8,9-hexahydro-1H-cyclopenta[b][1,7]naphthyridine-4,6-dione?
The canonical SMILES for 5-(3-bromo-4-fluorophenyl)-2,3,5,7,8,9-hexahydro-1H-cyclopenta[b][1,7]naphthyridine-4,6-dione is O=C1CCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CNCC1=O)N2.
What is the InChIKey of 5-(3-bromo-4-fluorophenyl)-2,3,5,7,8,9-hexahydro-1H-cyclopenta[b][1,7]naphthyridine-4,6-dione?
The InChIKey is MVGIBFCDGKIFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O2/c18-9-5-8(1-2-10(9)19)15-16-11(3-4-13(16)22)21-12-6-20-7-14(23)17(12)15/h1-2,5,15,20-21H,3-4,6-7H2.
What are the key properties of 5-(3-bromo-4-fluorophenyl)-2,3,5,7,8,9-hexahydro-1H-cyclopenta[b][1,7]naphthyridine-4,6-dione?
5-(3-bromo-4-fluorophenyl)-2,3,5,7,8,9-hexahydro-1H-cyclopenta[b][1,7]naphthyridine-4,6-dione has a molecular weight of 377.21 g/mol, XLogP of 2.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-fluorophenyl)-2,3,5,7,8,9-hexahydro-1H-cyclopenta[b][1,7]naphthyridine-4,6-dione is sourced from PubChem (CID 18000948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).