N-(2-bromo-4,6-difluorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide

C22H21BrF2N4O — CID 3242289

IUPACN-(2-bromo-4,6-difluorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESCCN1CCN(c2ncc(C(=O)Nc3c(F)cc(F)cc3Br)c3ccccc23)CC1
InChIInChI=1S/C22H21BrF2N4O/c1-2-28-7-9-29(10-8-28)21-16-6-4-3-5-15(16)17(13-26-21)22(30)27-20-18(23)11-14(24)12-19(20)25/h3-6,11-13H,2,7-10H2,1H3,(H,27,30)
InChIKeyUQLXYFJZNJEABU-UHFFFAOYSA-N
MW475.34 g/mol
LogP4.67
Rot. Bonds4

About N-(2-bromo-4,6-difluorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide

N-(2-bromo-4,6-difluorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide (PubChem CID 3242289) has the molecular formula C22H21BrF2N4O and a molecular weight of 475.34 g/mol. Its IUPAC name is N-(2-bromo-4,6-difluorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4,6-difluorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide
PubChem CID3242289
Molecular FormulaC22H21BrF2N4O
Molecular Weight475.34 g/mol
Exact Mass474.09
IUPAC NameN-(2-bromo-4,6-difluorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESCCN1CCN(c2ncc(C(=O)Nc3c(F)cc(F)cc3Br)c3ccccc23)CC1
InChIInChI=1S/C22H21BrF2N4O/c1-2-28-7-9-29(10-8-28)21-16-6-4-3-5-15(16)17(13-26-21)22(30)27-20-18(23)11-14(24)12-19(20)25/h3-6,11-13H,2,7-10H2,1H3,(H,27,30)
InChIKeyUQLXYFJZNJEABU-UHFFFAOYSA-N
XLogP4.67
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,6-difluorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide?
The IUPAC name of N-(2-bromo-4,6-difluorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide (CID 3242289) is N-(2-bromo-4,6-difluorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide.
What is the SMILES notation for N-(2-bromo-4,6-difluorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide?
The canonical SMILES for N-(2-bromo-4,6-difluorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide is CCN1CCN(c2ncc(C(=O)Nc3c(F)cc(F)cc3Br)c3ccccc23)CC1.
What is the InChIKey of N-(2-bromo-4,6-difluorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide?
The InChIKey is UQLXYFJZNJEABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF2N4O/c1-2-28-7-9-29(10-8-28)21-16-6-4-3-5-15(16)17(13-26-21)22(30)27-20-18(23)11-14(24)12-19(20)25/h3-6,11-13H,2,7-10H2,1H3,(H,27,30).
What are the key properties of N-(2-bromo-4,6-difluorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide?
N-(2-bromo-4,6-difluorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide has a molecular weight of 475.34 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,6-difluorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide is sourced from PubChem (CID 3242289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).