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

C14H11BrF2N4O3 — CID 175432632

IUPAC2-(8-bromo-7,9-difluoro-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)ethyl carbamate
SMILESCn1c(=O)n(CCOC(N)=O)c2c3c(F)c(Br)c(F)cc3ncc21
InChIInChI=1S/C14H11BrF2N4O3/c1-20-8-5-19-7-4-6(16)10(15)11(17)9(7)12(8)21(14(20)23)2-3-24-13(18)22/h4-5H,2-3H2,1H3,(H2,18,22)
InChIKeyKPRXZYIOOIYYSK-UHFFFAOYSA-N
MW401.17 g/mol
LogP2.02
Rot. Bonds3

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

2-(8-bromo-7,9-difluoro-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)ethyl carbamate (PubChem CID 175432632) has the molecular formula C14H11BrF2N4O3 and a molecular weight of 401.17 g/mol. Its IUPAC name is 2-(8-bromo-7,9-difluoro-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)ethyl carbamate.

Molecular Properties

Compound Name2-(8-bromo-7,9-difluoro-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)ethyl carbamate
PubChem CID175432632
Molecular FormulaC14H11BrF2N4O3
Molecular Weight401.17 g/mol
Exact Mass400.00
IUPAC Name2-(8-bromo-7,9-difluoro-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)ethyl carbamate
SMILESCn1c(=O)n(CCOC(N)=O)c2c3c(F)c(Br)c(F)cc3ncc21
InChIInChI=1S/C14H11BrF2N4O3/c1-20-8-5-19-7-4-6(16)10(15)11(17)9(7)12(8)21(14(20)23)2-3-24-13(18)22/h4-5H,2-3H2,1H3,(H2,18,22)
InChIKeyKPRXZYIOOIYYSK-UHFFFAOYSA-N
XLogP2.02
TPSA92.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.17
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)ethyl carbamate?
The IUPAC name of 2-(8-bromo-7,9-difluoro-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)ethyl carbamate (CID 175432632) is 2-(8-bromo-7,9-difluoro-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)ethyl carbamate.
What is the SMILES notation for 2-(8-bromo-7,9-difluoro-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)ethyl carbamate?
The canonical SMILES for 2-(8-bromo-7,9-difluoro-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)ethyl carbamate is Cn1c(=O)n(CCOC(N)=O)c2c3c(F)c(Br)c(F)cc3ncc21.
What is the InChIKey of 2-(8-bromo-7,9-difluoro-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)ethyl carbamate?
The InChIKey is KPRXZYIOOIYYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N4O3/c1-20-8-5-19-7-4-6(16)10(15)11(17)9(7)12(8)21(14(20)23)2-3-24-13(18)22/h4-5H,2-3H2,1H3,(H2,18,22).
What are the key properties of 2-(8-bromo-7,9-difluoro-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)ethyl carbamate?
2-(8-bromo-7,9-difluoro-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)ethyl carbamate has a molecular weight of 401.17 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-7,9-difluoro-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)ethyl carbamate is sourced from PubChem (CID 175432632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).