6-bromo-3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]imidazo[4,5-b]pyridin-2-one

C18H21BrFN3O2 — CID 67078437

IUPAC6-bromo-3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]imidazo[4,5-b]pyridin-2-one
SMILESO=c1n(CC2(F)CCOCC2)c2cc(Br)cnc2n1C1=CCCCC1
InChIInChI=1S/C18H21BrFN3O2/c19-13-10-15-16(21-11-13)23(14-4-2-1-3-5-14)17(24)22(15)12-18(20)6-8-25-9-7-18/h4,10-11H,1-3,5-9,12H2
InChIKeyYYZVFSNYENEAAJ-UHFFFAOYSA-N
MW410.29 g/mol
LogP3.89
Rot. Bonds3

About 6-bromo-3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]imidazo[4,5-b]pyridin-2-one

6-bromo-3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]imidazo[4,5-b]pyridin-2-one (PubChem CID 67078437) has the molecular formula C18H21BrFN3O2 and a molecular weight of 410.29 g/mol. Its IUPAC name is 6-bromo-3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name6-bromo-3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]imidazo[4,5-b]pyridin-2-one
PubChem CID67078437
Molecular FormulaC18H21BrFN3O2
Molecular Weight410.29 g/mol
Exact Mass409.08
IUPAC Name6-bromo-3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]imidazo[4,5-b]pyridin-2-one
SMILESO=c1n(CC2(F)CCOCC2)c2cc(Br)cnc2n1C1=CCCCC1
InChIInChI=1S/C18H21BrFN3O2/c19-13-10-15-16(21-11-13)23(14-4-2-1-3-5-14)17(24)22(15)12-18(20)6-8-25-9-7-18/h4,10-11H,1-3,5-9,12H2
InChIKeyYYZVFSNYENEAAJ-UHFFFAOYSA-N
XLogP3.89
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 6-bromo-3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]imidazo[4,5-b]pyridin-2-one (CID 67078437) is 6-bromo-3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 6-bromo-3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 6-bromo-3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]imidazo[4,5-b]pyridin-2-one is O=c1n(CC2(F)CCOCC2)c2cc(Br)cnc2n1C1=CCCCC1.
What is the InChIKey of 6-bromo-3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]imidazo[4,5-b]pyridin-2-one?
The InChIKey is YYZVFSNYENEAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN3O2/c19-13-10-15-16(21-11-13)23(14-4-2-1-3-5-14)17(24)22(15)12-18(20)6-8-25-9-7-18/h4,10-11H,1-3,5-9,12H2.
What are the key properties of 6-bromo-3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]imidazo[4,5-b]pyridin-2-one?
6-bromo-3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]imidazo[4,5-b]pyridin-2-one has a molecular weight of 410.29 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(cyclohexen-1-yl)-1-[(4-fluorooxan-4-yl)methyl]imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 67078437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).