N-(6-bromo-7-chloroisoquinolin-3-yl)-5-oxaspiro[2.5]octane-2-carboxamide

C17H16BrClN2O2 — CID 163277910

IUPACN-(6-bromo-7-chloroisoquinolin-3-yl)-5-oxaspiro[2.5]octane-2-carboxamide
SMILESO=C(Nc1cc2cc(Br)c(Cl)cc2cn1)C1CC12CCCOC2
InChIInChI=1S/C17H16BrClN2O2/c18-13-4-10-6-15(20-8-11(10)5-14(13)19)21-16(22)12-7-17(12)2-1-3-23-9-17/h4-6,8,12H,1-3,7,9H2,(H,20,21,22)
InChIKeyZGKOLJBANTWHSH-UHFFFAOYSA-N
MW395.68 g/mol
LogP4.41
Rot. Bonds2

About N-(6-bromo-7-chloroisoquinolin-3-yl)-5-oxaspiro[2.5]octane-2-carboxamide

N-(6-bromo-7-chloroisoquinolin-3-yl)-5-oxaspiro[2.5]octane-2-carboxamide (PubChem CID 163277910) has the molecular formula C17H16BrClN2O2 and a molecular weight of 395.68 g/mol. Its IUPAC name is N-(6-bromo-7-chloroisoquinolin-3-yl)-5-oxaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-7-chloroisoquinolin-3-yl)-5-oxaspiro[2.5]octane-2-carboxamide
PubChem CID163277910
Molecular FormulaC17H16BrClN2O2
Molecular Weight395.68 g/mol
Exact Mass394.01
IUPAC NameN-(6-bromo-7-chloroisoquinolin-3-yl)-5-oxaspiro[2.5]octane-2-carboxamide
SMILESO=C(Nc1cc2cc(Br)c(Cl)cc2cn1)C1CC12CCCOC2
InChIInChI=1S/C17H16BrClN2O2/c18-13-4-10-6-15(20-8-11(10)5-14(13)19)21-16(22)12-7-17(12)2-1-3-23-9-17/h4-6,8,12H,1-3,7,9H2,(H,20,21,22)
InChIKeyZGKOLJBANTWHSH-UHFFFAOYSA-N
XLogP4.41
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.68
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(6-bromo-7-chloroisoquinolin-3-yl)-3-oxabicyclo[3.1.0]hexane-6-carboxamide
CID 168877638
(2R,3S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-5-oxaspiro[2.5]octane-2-carboxamide
CID 163277536
(2R,3S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide
CID 163277846
(2R)-N-[7-chloro-6-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-7-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 172536396
N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide
CID 163277811
N-[7-chloro-6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 172536865
(2S)-N-[7-chloro-6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide
CID 172536370
(2R)-N-[7-chloro-6-[4-[(3S,4S)-4-methoxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 163277491
N-[7-chloro-6-[4-[(3R,4R)-4-methoxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 170538454
(2S,3S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-5,5-dimethyl-6-oxaspiro[2.5]octane-2-carboxamide
CID 163277591
N-[7-chloro-6-[1-(3-fluoro-4-methyloxan-4-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 172536692
(2S)-N-[7-chloro-6-[(3S)-4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]-3-methylpiperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 163277493

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-7-chloroisoquinolin-3-yl)-5-oxaspiro[2.5]octane-2-carboxamide?
The IUPAC name of N-(6-bromo-7-chloroisoquinolin-3-yl)-5-oxaspiro[2.5]octane-2-carboxamide (CID 163277910) is N-(6-bromo-7-chloroisoquinolin-3-yl)-5-oxaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for N-(6-bromo-7-chloroisoquinolin-3-yl)-5-oxaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for N-(6-bromo-7-chloroisoquinolin-3-yl)-5-oxaspiro[2.5]octane-2-carboxamide is O=C(Nc1cc2cc(Br)c(Cl)cc2cn1)C1CC12CCCOC2.
What is the InChIKey of N-(6-bromo-7-chloroisoquinolin-3-yl)-5-oxaspiro[2.5]octane-2-carboxamide?
The InChIKey is ZGKOLJBANTWHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2O2/c18-13-4-10-6-15(20-8-11(10)5-14(13)19)21-16(22)12-7-17(12)2-1-3-23-9-17/h4-6,8,12H,1-3,7,9H2,(H,20,21,22).
What are the key properties of N-(6-bromo-7-chloroisoquinolin-3-yl)-5-oxaspiro[2.5]octane-2-carboxamide?
N-(6-bromo-7-chloroisoquinolin-3-yl)-5-oxaspiro[2.5]octane-2-carboxamide has a molecular weight of 395.68 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-7-chloroisoquinolin-3-yl)-5-oxaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 163277910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).