8-bromo-1-[4-(3-methoxyoxetan-3-yl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one

C20H16BrN3O3 — CID 90422399

IUPAC8-bromo-1-[4-(3-methoxyoxetan-3-yl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one
SMILESCOC1(c2ccc(-n3c(=O)[nH]c4cnc5ccc(Br)cc5c43)cc2)COC1
InChIInChI=1S/C20H16BrN3O3/c1-26-20(10-27-11-20)12-2-5-14(6-3-12)24-18-15-8-13(21)4-7-16(15)22-9-17(18)23-19(24)25/h2-9H,10-11H2,1H3,(H,23,25)
InChIKeyMKNOKBKNNYUMKP-UHFFFAOYSA-N
MW426.27 g/mol
LogP3.50
Rot. Bonds3

About 8-bromo-1-[4-(3-methoxyoxetan-3-yl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one

8-bromo-1-[4-(3-methoxyoxetan-3-yl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one (PubChem CID 90422399) has the molecular formula C20H16BrN3O3 and a molecular weight of 426.27 g/mol. Its IUPAC name is 8-bromo-1-[4-(3-methoxyoxetan-3-yl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name8-bromo-1-[4-(3-methoxyoxetan-3-yl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one
PubChem CID90422399
Molecular FormulaC20H16BrN3O3
Molecular Weight426.27 g/mol
Exact Mass425.04
IUPAC Name8-bromo-1-[4-(3-methoxyoxetan-3-yl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one
SMILESCOC1(c2ccc(-n3c(=O)[nH]c4cnc5ccc(Br)cc5c43)cc2)COC1
InChIInChI=1S/C20H16BrN3O3/c1-26-20(10-27-11-20)12-2-5-14(6-3-12)24-18-15-8-13(21)4-7-16(15)22-9-17(18)23-19(24)25/h2-9H,10-11H2,1H3,(H,23,25)
InChIKeyMKNOKBKNNYUMKP-UHFFFAOYSA-N
XLogP3.50
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-[4-(3-methoxyoxetan-3-yl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 8-bromo-1-[4-(3-methoxyoxetan-3-yl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one (CID 90422399) is 8-bromo-1-[4-(3-methoxyoxetan-3-yl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 8-bromo-1-[4-(3-methoxyoxetan-3-yl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 8-bromo-1-[4-(3-methoxyoxetan-3-yl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one is COC1(c2ccc(-n3c(=O)[nH]c4cnc5ccc(Br)cc5c43)cc2)COC1.
What is the InChIKey of 8-bromo-1-[4-(3-methoxyoxetan-3-yl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one?
The InChIKey is MKNOKBKNNYUMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O3/c1-26-20(10-27-11-20)12-2-5-14(6-3-12)24-18-15-8-13(21)4-7-16(15)22-9-17(18)23-19(24)25/h2-9H,10-11H2,1H3,(H,23,25).
What are the key properties of 8-bromo-1-[4-(3-methoxyoxetan-3-yl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one?
8-bromo-1-[4-(3-methoxyoxetan-3-yl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one has a molecular weight of 426.27 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-[4-(3-methoxyoxetan-3-yl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 90422399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).