N-(6-bromo-8-chloroisoquinolin-3-yl)-1-fluorocyclopropane-1-carboxamide

C13H9BrClFN2O — CID 174998508

IUPACN-(6-bromo-8-chloroisoquinolin-3-yl)-1-fluorocyclopropane-1-carboxamide
SMILESO=C(Nc1cc2cc(Br)cc(Cl)c2cn1)C1(F)CC1
InChIInChI=1S/C13H9BrClFN2O/c14-8-3-7-4-11(17-6-9(7)10(15)5-8)18-12(19)13(16)1-2-13/h3-6H,1-2H2,(H,17,18,19)
InChIKeyAGMAOJIXHZYJFQ-UHFFFAOYSA-N
MW343.58 g/mol
LogP4.09
Rot. Bonds2

About N-(6-bromo-8-chloroisoquinolin-3-yl)-1-fluorocyclopropane-1-carboxamide

N-(6-bromo-8-chloroisoquinolin-3-yl)-1-fluorocyclopropane-1-carboxamide (PubChem CID 174998508) has the molecular formula C13H9BrClFN2O and a molecular weight of 343.58 g/mol. Its IUPAC name is N-(6-bromo-8-chloroisoquinolin-3-yl)-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-8-chloroisoquinolin-3-yl)-1-fluorocyclopropane-1-carboxamide
PubChem CID174998508
Molecular FormulaC13H9BrClFN2O
Molecular Weight343.58 g/mol
Exact Mass341.96
IUPAC NameN-(6-bromo-8-chloroisoquinolin-3-yl)-1-fluorocyclopropane-1-carboxamide
SMILESO=C(Nc1cc2cc(Br)cc(Cl)c2cn1)C1(F)CC1
InChIInChI=1S/C13H9BrClFN2O/c14-8-3-7-4-11(17-6-9(7)10(15)5-8)18-12(19)13(16)1-2-13/h3-6H,1-2H2,(H,17,18,19)
InChIKeyAGMAOJIXHZYJFQ-UHFFFAOYSA-N
XLogP4.09
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.58
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(6-bromo-8-chloroisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 135342509
1-(6-bromo-8-chloroisoquinolin-3-yl)-3-propan-2-ylurea
CID 135342917
1-(6-bromo-8-methylisoquinolin-3-yl)-3-ethylurea
CID 67449451
N-(6-bromo-7-chloroisoquinolin-3-yl)-3-oxabicyclo[3.1.0]hexane-6-carboxamide
CID 168877638
cis-(1S,2S)-N-[8-chloro-6-(3-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 140921567
cis-(1S,2S)-N-[8-chloro-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135342651
N-(6-bromoisoquinolin-3-yl)-1-morpholin-4-ylcyclohexane-1-carboxamide
CID 175342472
cis-(1S,2S)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-(methoxymethyl)cyclopropane-1-carboxamide
CID 139468639
trans-(1S,2S)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-(trifluoromethyl)cyclopropane-1-carboxamide
CID 139468983
cis-(1R,2R)-N-[8-chloro-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921484
N-[8-chloro-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135342431
N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide
CID 175946191

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-8-chloroisoquinolin-3-yl)-1-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-(6-bromo-8-chloroisoquinolin-3-yl)-1-fluorocyclopropane-1-carboxamide (CID 174998508) is N-(6-bromo-8-chloroisoquinolin-3-yl)-1-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-(6-bromo-8-chloroisoquinolin-3-yl)-1-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-(6-bromo-8-chloroisoquinolin-3-yl)-1-fluorocyclopropane-1-carboxamide is O=C(Nc1cc2cc(Br)cc(Cl)c2cn1)C1(F)CC1.
What is the InChIKey of N-(6-bromo-8-chloroisoquinolin-3-yl)-1-fluorocyclopropane-1-carboxamide?
The InChIKey is AGMAOJIXHZYJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN2O/c14-8-3-7-4-11(17-6-9(7)10(15)5-8)18-12(19)13(16)1-2-13/h3-6H,1-2H2,(H,17,18,19).
What are the key properties of N-(6-bromo-8-chloroisoquinolin-3-yl)-1-fluorocyclopropane-1-carboxamide?
N-(6-bromo-8-chloroisoquinolin-3-yl)-1-fluorocyclopropane-1-carboxamide has a molecular weight of 343.58 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-8-chloroisoquinolin-3-yl)-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 174998508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).