2-(8-bromo-7,9-difluoro-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)ethyl carbamate

C13H9BrF2N4O3 — CID 175432642

IUPAC2-(8-bromo-7,9-difluoro-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)ethyl carbamate
SMILESNC(=O)OCCn1c(=O)[nH]c2cnc3cc(F)c(Br)c(F)c3c21
InChIInChI=1S/C13H9BrF2N4O3/c14-9-5(15)3-6-8(10(9)16)11-7(4-18-6)19-13(22)20(11)1-2-23-12(17)21/h3-4H,1-2H2,(H2,17,21)(H,19,22)
InChIKeyUSJDRJXHFGWMBJ-UHFFFAOYSA-N
MW387.14 g/mol
LogP2.01
Rot. Bonds3

About 2-(8-bromo-7,9-difluoro-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)ethyl carbamate

2-(8-bromo-7,9-difluoro-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)ethyl carbamate (PubChem CID 175432642) has the molecular formula C13H9BrF2N4O3 and a molecular weight of 387.14 g/mol. Its IUPAC name is 2-(8-bromo-7,9-difluoro-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)ethyl carbamate.

Molecular Properties

Compound Name2-(8-bromo-7,9-difluoro-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)ethyl carbamate
PubChem CID175432642
Molecular FormulaC13H9BrF2N4O3
Molecular Weight387.14 g/mol
Exact Mass385.98
IUPAC Name2-(8-bromo-7,9-difluoro-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)ethyl carbamate
SMILESNC(=O)OCCn1c(=O)[nH]c2cnc3cc(F)c(Br)c(F)c3c21
InChIInChI=1S/C13H9BrF2N4O3/c14-9-5(15)3-6-8(10(9)16)11-7(4-18-6)19-13(22)20(11)1-2-23-12(17)21/h3-4H,1-2H2,(H2,17,21)(H,19,22)
InChIKeyUSJDRJXHFGWMBJ-UHFFFAOYSA-N
XLogP2.01
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.14
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-7,9-difluoro-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)ethyl carbamate?
The IUPAC name of 2-(8-bromo-7,9-difluoro-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)ethyl carbamate (CID 175432642) is 2-(8-bromo-7,9-difluoro-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)ethyl carbamate.
What is the SMILES notation for 2-(8-bromo-7,9-difluoro-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)ethyl carbamate?
The canonical SMILES for 2-(8-bromo-7,9-difluoro-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)ethyl carbamate is NC(=O)OCCn1c(=O)[nH]c2cnc3cc(F)c(Br)c(F)c3c21.
What is the InChIKey of 2-(8-bromo-7,9-difluoro-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)ethyl carbamate?
The InChIKey is USJDRJXHFGWMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2N4O3/c14-9-5(15)3-6-8(10(9)16)11-7(4-18-6)19-13(22)20(11)1-2-23-12(17)21/h3-4H,1-2H2,(H2,17,21)(H,19,22).
What are the key properties of 2-(8-bromo-7,9-difluoro-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)ethyl carbamate?
2-(8-bromo-7,9-difluoro-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)ethyl carbamate has a molecular weight of 387.14 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-7,9-difluoro-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)ethyl carbamate is sourced from PubChem (CID 175432642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).