3-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.3.1]nona-1(9),4-dien-2-one

C19H19BrFNO3 — CID 54460487

IUPAC3-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.3.1]nona-1(9),4-dien-2-one
SMILESO=c1c2cc(c(O)n1-c1cc(OC3CCCC3)c(Br)cc1F)CCC2
InChIInChI=1S/C19H19BrFNO3/c20-14-9-15(21)16(10-17(14)25-13-6-1-2-7-13)22-18(23)11-4-3-5-12(8-11)19(22)24/h8-10,13,23H,1-7H2
InChIKeyXBGWWCTYPMTXID-UHFFFAOYSA-N
MW408.27 g/mol
LogP4.25
Rot. Bonds3

About 3-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.3.1]nona-1(9),4-dien-2-one

3-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.3.1]nona-1(9),4-dien-2-one (PubChem CID 54460487) has the molecular formula C19H19BrFNO3 and a molecular weight of 408.27 g/mol. Its IUPAC name is 3-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.3.1]nona-1(9),4-dien-2-one.

Molecular Properties

Compound Name3-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.3.1]nona-1(9),4-dien-2-one
PubChem CID54460487
Molecular FormulaC19H19BrFNO3
Molecular Weight408.27 g/mol
Exact Mass407.05
IUPAC Name3-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.3.1]nona-1(9),4-dien-2-one
SMILESO=c1c2cc(c(O)n1-c1cc(OC3CCCC3)c(Br)cc1F)CCC2
InChIInChI=1S/C19H19BrFNO3/c20-14-9-15(21)16(10-17(14)25-13-6-1-2-7-13)22-18(23)11-4-3-5-12(8-11)19(22)24/h8-10,13,23H,1-7H2
InChIKeyXBGWWCTYPMTXID-UHFFFAOYSA-N
XLogP4.25
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.3.1]nona-1(9),4-dien-2-one?
The IUPAC name of 3-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.3.1]nona-1(9),4-dien-2-one (CID 54460487) is 3-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.3.1]nona-1(9),4-dien-2-one.
What is the SMILES notation for 3-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.3.1]nona-1(9),4-dien-2-one?
The canonical SMILES for 3-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.3.1]nona-1(9),4-dien-2-one is O=c1c2cc(c(O)n1-c1cc(OC3CCCC3)c(Br)cc1F)CCC2.
What is the InChIKey of 3-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.3.1]nona-1(9),4-dien-2-one?
The InChIKey is XBGWWCTYPMTXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO3/c20-14-9-15(21)16(10-17(14)25-13-6-1-2-7-13)22-18(23)11-4-3-5-12(8-11)19(22)24/h8-10,13,23H,1-7H2.
What are the key properties of 3-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.3.1]nona-1(9),4-dien-2-one?
3-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.3.1]nona-1(9),4-dien-2-one has a molecular weight of 408.27 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.3.1]nona-1(9),4-dien-2-one is sourced from PubChem (CID 54460487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).