8-(3-bromo-4-fluorophenyl)-11-oxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione

C17H13BrFNO3 — CID 10110168

IUPAC8-(3-bromo-4-fluorophenyl)-11-oxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
SMILESO=C1CCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CCOC1=O)N2
InChIInChI=1S/C17H13BrFNO3/c18-9-7-8(1-2-10(9)19)14-15-11(3-4-13(15)21)20-12-5-6-23-17(22)16(12)14/h1-2,7,14,20H,3-6H2
InChIKeyUFTSOJVLBVXNQY-UHFFFAOYSA-N
MW378.20 g/mol
LogP3.09
Rot. Bonds1

About 8-(3-bromo-4-fluorophenyl)-11-oxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione

8-(3-bromo-4-fluorophenyl)-11-oxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione (PubChem CID 10110168) has the molecular formula C17H13BrFNO3 and a molecular weight of 378.20 g/mol. Its IUPAC name is 8-(3-bromo-4-fluorophenyl)-11-oxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione.

Molecular Properties

Compound Name8-(3-bromo-4-fluorophenyl)-11-oxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
PubChem CID10110168
Molecular FormulaC17H13BrFNO3
Molecular Weight378.20 g/mol
Exact Mass377.01
IUPAC Name8-(3-bromo-4-fluorophenyl)-11-oxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
SMILESO=C1CCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CCOC1=O)N2
InChIInChI=1S/C17H13BrFNO3/c18-9-7-8(1-2-10(9)19)14-15-11(3-4-13(15)21)20-12-5-6-23-17(22)16(12)14/h1-2,7,14,20H,3-6H2
InChIKeyUFTSOJVLBVXNQY-UHFFFAOYSA-N
XLogP3.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.20
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-(3-bromo-4-fluorophenyl)-5,9-dihydro-3H-furo [3,4-b]pyrano[4,3-e]pyridine-1,8(4H,7H)-dione
CID 9929743
(4S,8R)-8-(3-bromo-4-fluorophenyl)-4-propyl-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
CID 44417514
(4S,8R)-8-(3-bromo-4-fluorophenyl)-4-methyl-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
CID 44417528
Ethyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 2828582
Methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate
CID 2852252
8-(3-Bromo-4-fluorophenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 9863952
8-(3-Bromo-4-fluorophenyl)-12-oxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
CID 9886036
(9S)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione
CID 9951678
(8S)-8-(3-bromo-4-fluorophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
CID 9970003
(9R)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione
CID 10156478
(8R)-8-(3-bromo-4-fluorophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
CID 10156597
5-(3-Bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrano[3,4-b]quinoline-4,6-dione
CID 10157302

Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-4-fluorophenyl)-11-oxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione?
The IUPAC name of 8-(3-bromo-4-fluorophenyl)-11-oxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione (CID 10110168) is 8-(3-bromo-4-fluorophenyl)-11-oxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione.
What is the SMILES notation for 8-(3-bromo-4-fluorophenyl)-11-oxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione?
The canonical SMILES for 8-(3-bromo-4-fluorophenyl)-11-oxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione is O=C1CCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CCOC1=O)N2.
What is the InChIKey of 8-(3-bromo-4-fluorophenyl)-11-oxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione?
The InChIKey is UFTSOJVLBVXNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO3/c18-9-7-8(1-2-10(9)19)14-15-11(3-4-13(15)21)20-12-5-6-23-17(22)16(12)14/h1-2,7,14,20H,3-6H2.
What are the key properties of 8-(3-bromo-4-fluorophenyl)-11-oxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione?
8-(3-bromo-4-fluorophenyl)-11-oxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione has a molecular weight of 378.20 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-4-fluorophenyl)-11-oxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione is sourced from PubChem (CID 10110168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).