9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione

C19H17BrFNO4 — CID 10273758

IUPAC9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
SMILESCC1(C)OCC2=C(C1=O)C(c1ccc(F)c(Br)c1)C1=C(COCC1=O)N2
InChIInChI=1S/C19H17BrFNO4/c1-19(2)18(24)17-13(7-26-19)22-12-6-25-8-14(23)16(12)15(17)9-3-4-11(21)10(20)5-9/h3-5,15,22H,6-8H2,1-2H3
InChIKeyVDOBNFYTPILADF-UHFFFAOYSA-N
MW422.25 g/mol
LogP2.76
Rot. Bonds1

About 9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione

9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione (PubChem CID 10273758) has the molecular formula C19H17BrFNO4 and a molecular weight of 422.25 g/mol. Its IUPAC name is 9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione.

Molecular Properties

Compound Name9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
PubChem CID10273758
Molecular FormulaC19H17BrFNO4
Molecular Weight422.25 g/mol
Exact Mass421.03
IUPAC Name9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
SMILESCC1(C)OCC2=C(C1=O)C(c1ccc(F)c(Br)c1)C1=C(COCC1=O)N2
InChIInChI=1S/C19H17BrFNO4/c1-19(2)18(24)17-13(7-26-19)22-12-6-25-8-14(23)16(12)15(17)9-3-4-11(21)10(20)5-9/h3-5,15,22H,6-8H2,1-2H3
InChIKeyVDOBNFYTPILADF-UHFFFAOYSA-N
XLogP2.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.25
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione with MolForge

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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
9-(3-bromo-4-fluorophenyl)-2-methyl-2,3,5,9-tetrahydropyrano[3,4-b]pyrrolo[3,4-e]pyridine-1,8(4H,7H)-dione
CID 9821906
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
10-(3-Bromo-4-fluorophenyl)-2,3,4,5,6,10-hexahydropyrano[3,4-b][1,6]naphthyridine-1,9-dione
CID 10111150
5-(3-Bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrano[3,4-b][1,7]naphthyridine-4,6-dione
CID 10111151
9-(3-Bromo-4-fluorophenyl)-11,11-dioxo-5-oxa-11lambda6-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one
CID 10113368
(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

Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The IUPAC name of 9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione (CID 10273758) is 9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione.
What is the SMILES notation for 9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The canonical SMILES for 9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione is CC1(C)OCC2=C(C1=O)C(c1ccc(F)c(Br)c1)C1=C(COCC1=O)N2.
What is the InChIKey of 9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The InChIKey is VDOBNFYTPILADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFNO4/c1-19(2)18(24)17-13(7-26-19)22-12-6-25-8-14(23)16(12)15(17)9-3-4-11(21)10(20)5-9/h3-5,15,22H,6-8H2,1-2H3.
What are the key properties of 9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione has a molecular weight of 422.25 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione is sourced from PubChem (CID 10273758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).