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

C17H14BrFN2O3 — CID 10111150

IUPAC10-(3-bromo-4-fluorophenyl)-2,3,4,5,6,10-hexahydropyrano[3,4-b][1,6]naphthyridine-1,9-dione
SMILESO=C1COCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CCNC1=O)N2
InChIInChI=1S/C17H14BrFN2O3/c18-9-5-8(1-2-10(9)19)14-15-12(6-24-7-13(15)22)21-11-3-4-20-17(23)16(11)14/h1-2,5,14,21H,3-4,6-7H2,(H,20,23)
InChIKeySBSVMRKHPXQJIF-UHFFFAOYSA-N
MW393.21 g/mol
LogP1.90
Rot. Bonds1

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

10-(3-bromo-4-fluorophenyl)-2,3,4,5,6,10-hexahydropyrano[3,4-b][1,6]naphthyridine-1,9-dione (PubChem CID 10111150) has the molecular formula C17H14BrFN2O3 and a molecular weight of 393.21 g/mol. Its IUPAC name is 10-(3-bromo-4-fluorophenyl)-2,3,4,5,6,10-hexahydropyrano[3,4-b][1,6]naphthyridine-1,9-dione.

Molecular Properties

Compound Name10-(3-bromo-4-fluorophenyl)-2,3,4,5,6,10-hexahydropyrano[3,4-b][1,6]naphthyridine-1,9-dione
PubChem CID10111150
Molecular FormulaC17H14BrFN2O3
Molecular Weight393.21 g/mol
Exact Mass392.02
IUPAC Name10-(3-bromo-4-fluorophenyl)-2,3,4,5,6,10-hexahydropyrano[3,4-b][1,6]naphthyridine-1,9-dione
SMILESO=C1COCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CCNC1=O)N2
InChIInChI=1S/C17H14BrFN2O3/c18-9-5-8(1-2-10(9)19)14-15-12(6-24-7-13(15)22)21-11-3-4-20-17(23)16(11)14/h1-2,5,14,21H,3-4,6-7H2,(H,20,23)
InChIKeySBSVMRKHPXQJIF-UHFFFAOYSA-N
XLogP1.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.21
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-(3-bromo-4-fluorophenyl)-2,3,4,5,6,10-hexahydropyrano[3,4-b][1,6]naphthyridine-1,9-dione?
The IUPAC name of 10-(3-bromo-4-fluorophenyl)-2,3,4,5,6,10-hexahydropyrano[3,4-b][1,6]naphthyridine-1,9-dione (CID 10111150) is 10-(3-bromo-4-fluorophenyl)-2,3,4,5,6,10-hexahydropyrano[3,4-b][1,6]naphthyridine-1,9-dione.
What is the SMILES notation for 10-(3-bromo-4-fluorophenyl)-2,3,4,5,6,10-hexahydropyrano[3,4-b][1,6]naphthyridine-1,9-dione?
The canonical SMILES for 10-(3-bromo-4-fluorophenyl)-2,3,4,5,6,10-hexahydropyrano[3,4-b][1,6]naphthyridine-1,9-dione is O=C1COCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CCNC1=O)N2.
What is the InChIKey of 10-(3-bromo-4-fluorophenyl)-2,3,4,5,6,10-hexahydropyrano[3,4-b][1,6]naphthyridine-1,9-dione?
The InChIKey is SBSVMRKHPXQJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O3/c18-9-5-8(1-2-10(9)19)14-15-12(6-24-7-13(15)22)21-11-3-4-20-17(23)16(11)14/h1-2,5,14,21H,3-4,6-7H2,(H,20,23).
What are the key properties of 10-(3-bromo-4-fluorophenyl)-2,3,4,5,6,10-hexahydropyrano[3,4-b][1,6]naphthyridine-1,9-dione?
10-(3-bromo-4-fluorophenyl)-2,3,4,5,6,10-hexahydropyrano[3,4-b][1,6]naphthyridine-1,9-dione has a molecular weight of 393.21 g/mol, XLogP of 1.90, 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)-2,3,4,5,6,10-hexahydropyrano[3,4-b][1,6]naphthyridine-1,9-dione is sourced from PubChem (CID 10111150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).