5-(3-bromo-4-fluorophenyl)-1,2,3,5,7,8,9,10-octahydrobenzo[b][1,7]naphthyridine-4,6-dione

C18H16BrFN2O2 — CID 10178511

IUPAC5-(3-bromo-4-fluorophenyl)-1,2,3,5,7,8,9,10-octahydrobenzo[b][1,7]naphthyridine-4,6-dione
SMILESO=C1CCCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CNCC1=O)N2
InChIInChI=1S/C18H16BrFN2O2/c19-10-6-9(4-5-11(10)20)16-17-12(2-1-3-14(17)23)22-13-7-21-8-15(24)18(13)16/h4-6,16,21-22H,1-3,7-8H2
InChIKeyHPVZXULMHGKKFN-UHFFFAOYSA-N
MW391.24 g/mol
LogP2.71
Rot. Bonds1

About 5-(3-bromo-4-fluorophenyl)-1,2,3,5,7,8,9,10-octahydrobenzo[b][1,7]naphthyridine-4,6-dione

5-(3-bromo-4-fluorophenyl)-1,2,3,5,7,8,9,10-octahydrobenzo[b][1,7]naphthyridine-4,6-dione (PubChem CID 10178511) has the molecular formula C18H16BrFN2O2 and a molecular weight of 391.24 g/mol. Its IUPAC name is 5-(3-bromo-4-fluorophenyl)-1,2,3,5,7,8,9,10-octahydrobenzo[b][1,7]naphthyridine-4,6-dione.

Molecular Properties

Compound Name5-(3-bromo-4-fluorophenyl)-1,2,3,5,7,8,9,10-octahydrobenzo[b][1,7]naphthyridine-4,6-dione
PubChem CID10178511
Molecular FormulaC18H16BrFN2O2
Molecular Weight391.24 g/mol
Exact Mass390.04
IUPAC Name5-(3-bromo-4-fluorophenyl)-1,2,3,5,7,8,9,10-octahydrobenzo[b][1,7]naphthyridine-4,6-dione
SMILESO=C1CCCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CNCC1=O)N2
InChIInChI=1S/C18H16BrFN2O2/c19-10-6-9(4-5-11(10)20)16-17-12(2-1-3-14(17)23)22-13-7-21-8-15(24)18(13)16/h4-6,16,21-22H,1-3,7-8H2
InChIKeyHPVZXULMHGKKFN-UHFFFAOYSA-N
XLogP2.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-fluorophenyl)-1,2,3,5,7,8,9,10-octahydrobenzo[b][1,7]naphthyridine-4,6-dione?
The IUPAC name of 5-(3-bromo-4-fluorophenyl)-1,2,3,5,7,8,9,10-octahydrobenzo[b][1,7]naphthyridine-4,6-dione (CID 10178511) is 5-(3-bromo-4-fluorophenyl)-1,2,3,5,7,8,9,10-octahydrobenzo[b][1,7]naphthyridine-4,6-dione.
What is the SMILES notation for 5-(3-bromo-4-fluorophenyl)-1,2,3,5,7,8,9,10-octahydrobenzo[b][1,7]naphthyridine-4,6-dione?
The canonical SMILES for 5-(3-bromo-4-fluorophenyl)-1,2,3,5,7,8,9,10-octahydrobenzo[b][1,7]naphthyridine-4,6-dione is O=C1CCCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CNCC1=O)N2.
What is the InChIKey of 5-(3-bromo-4-fluorophenyl)-1,2,3,5,7,8,9,10-octahydrobenzo[b][1,7]naphthyridine-4,6-dione?
The InChIKey is HPVZXULMHGKKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2O2/c19-10-6-9(4-5-11(10)20)16-17-12(2-1-3-14(17)23)22-13-7-21-8-15(24)18(13)16/h4-6,16,21-22H,1-3,7-8H2.
What are the key properties of 5-(3-bromo-4-fluorophenyl)-1,2,3,5,7,8,9,10-octahydrobenzo[b][1,7]naphthyridine-4,6-dione?
5-(3-bromo-4-fluorophenyl)-1,2,3,5,7,8,9,10-octahydrobenzo[b][1,7]naphthyridine-4,6-dione has a molecular weight of 391.24 g/mol, XLogP of 2.71, 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)-1,2,3,5,7,8,9,10-octahydrobenzo[b][1,7]naphthyridine-4,6-dione is sourced from PubChem (CID 10178511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).