8-bromo-7-fluoro-1,3-dimethyl-9-(4-methylpentoxy)imidazo[4,5-c]quinolin-2-one

C18H21BrFN3O2 — CID 170106120

IUPAC8-bromo-7-fluoro-1,3-dimethyl-9-(4-methylpentoxy)imidazo[4,5-c]quinolin-2-one
SMILESCC(C)CCCOc1c(Br)c(F)cc2ncc3c(c12)n(C)c(=O)n3C
InChIInChI=1S/C18H21BrFN3O2/c1-10(2)6-5-7-25-17-14-12(8-11(20)15(17)19)21-9-13-16(14)23(4)18(24)22(13)3/h8-10H,5-7H2,1-4H3
InChIKeyKZGBGVQCXHZXQU-UHFFFAOYSA-N
MW410.29 g/mol
LogP4.14
Rot. Bonds5

About 8-bromo-7-fluoro-1,3-dimethyl-9-(4-methylpentoxy)imidazo[4,5-c]quinolin-2-one

8-bromo-7-fluoro-1,3-dimethyl-9-(4-methylpentoxy)imidazo[4,5-c]quinolin-2-one (PubChem CID 170106120) has the molecular formula C18H21BrFN3O2 and a molecular weight of 410.29 g/mol. Its IUPAC name is 8-bromo-7-fluoro-1,3-dimethyl-9-(4-methylpentoxy)imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name8-bromo-7-fluoro-1,3-dimethyl-9-(4-methylpentoxy)imidazo[4,5-c]quinolin-2-one
PubChem CID170106120
Molecular FormulaC18H21BrFN3O2
Molecular Weight410.29 g/mol
Exact Mass409.08
IUPAC Name8-bromo-7-fluoro-1,3-dimethyl-9-(4-methylpentoxy)imidazo[4,5-c]quinolin-2-one
SMILESCC(C)CCCOc1c(Br)c(F)cc2ncc3c(c12)n(C)c(=O)n3C
InChIInChI=1S/C18H21BrFN3O2/c1-10(2)6-5-7-25-17-14-12(8-11(20)15(17)19)21-9-13-16(14)23(4)18(24)22(13)3/h8-10H,5-7H2,1-4H3
InChIKeyKZGBGVQCXHZXQU-UHFFFAOYSA-N
XLogP4.14
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-fluoro-1,3-dimethyl-9-(4-methylpentoxy)imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 8-bromo-7-fluoro-1,3-dimethyl-9-(4-methylpentoxy)imidazo[4,5-c]quinolin-2-one (CID 170106120) is 8-bromo-7-fluoro-1,3-dimethyl-9-(4-methylpentoxy)imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 8-bromo-7-fluoro-1,3-dimethyl-9-(4-methylpentoxy)imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 8-bromo-7-fluoro-1,3-dimethyl-9-(4-methylpentoxy)imidazo[4,5-c]quinolin-2-one is CC(C)CCCOc1c(Br)c(F)cc2ncc3c(c12)n(C)c(=O)n3C.
What is the InChIKey of 8-bromo-7-fluoro-1,3-dimethyl-9-(4-methylpentoxy)imidazo[4,5-c]quinolin-2-one?
The InChIKey is KZGBGVQCXHZXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN3O2/c1-10(2)6-5-7-25-17-14-12(8-11(20)15(17)19)21-9-13-16(14)23(4)18(24)22(13)3/h8-10H,5-7H2,1-4H3.
What are the key properties of 8-bromo-7-fluoro-1,3-dimethyl-9-(4-methylpentoxy)imidazo[4,5-c]quinolin-2-one?
8-bromo-7-fluoro-1,3-dimethyl-9-(4-methylpentoxy)imidazo[4,5-c]quinolin-2-one has a molecular weight of 410.29 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-fluoro-1,3-dimethyl-9-(4-methylpentoxy)imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 170106120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).