1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-hydroxy-2H-isoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide

C28H19F2N3O4 — CID 136648773

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-hydroxy-2H-isoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc2ccccc2c(-c2ccc3c[nH]c(O)c3c2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C28H19F2N3O4/c29-28(30)36-21-8-7-18(13-22(21)37-28)27(9-10-27)26(35)33-23-12-15-3-1-2-4-19(15)24(32-23)16-5-6-17-14-31-25(34)20(17)11-16/h1-8,11-14,31,34H,9-10H2,(H,32,33,35)
InChIKeyPULCGHJXVONURT-UHFFFAOYSA-N
MW499.47 g/mol
LogP6.08
Rot. Bonds4

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-hydroxy-2H-isoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-hydroxy-2H-isoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide (PubChem CID 136648773) has the molecular formula C28H19F2N3O4 and a molecular weight of 499.47 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-hydroxy-2H-isoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-hydroxy-2H-isoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide
PubChem CID136648773
Molecular FormulaC28H19F2N3O4
Molecular Weight499.47 g/mol
Exact Mass499.13
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-hydroxy-2H-isoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc2ccccc2c(-c2ccc3c[nH]c(O)c3c2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C28H19F2N3O4/c29-28(30)36-21-8-7-18(13-22(21)37-28)27(9-10-27)26(35)33-23-12-15-3-1-2-4-19(15)24(32-23)16-5-6-17-14-31-25(34)20(17)11-16/h1-8,11-14,31,34H,9-10H2,(H,32,33,35)
InChIKeyPULCGHJXVONURT-UHFFFAOYSA-N
XLogP6.08
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.47
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)-n-(2'-methoxy-4-methyl-2,4'-bipyridin-6-yl)cyclopropanecarboxamide
CID 25118017
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxypyridin-4-yl)-5-methylpyridin-2-yl]cyclopropane-1-carboxamide
CID 25118365
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 57732995
N-(1-(3-(aminomethyl)phenyl)isoquinolin-3-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 57732997
2,2-difluorobenzo[d][1,3]dioxol-5-yl-N-(1-phenylisoquinolin-3-yl)cyclopropanecarboxamide
CID 57733001
N-(1-(3-(acetamidomethyl)phenyl)isoquinolin-3-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 57733004
4-[3-[[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide
CID 57733007
3-(3-(1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamido)isoquinolin-1-yl)benzoic acid
CID 57733008
N-[1-[4-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 57733009
1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-(6-methoxypyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 57733010
1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-(3-oxoisoindolin-5-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 57733013
tert-Butyl 4-(3-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamido)isoquinolin-1-yl)benzylcarbamate
CID 57733014

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-hydroxy-2H-isoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-hydroxy-2H-isoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide (CID 136648773) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-hydroxy-2H-isoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-hydroxy-2H-isoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-hydroxy-2H-isoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide is O=C(Nc1cc2ccccc2c(-c2ccc3c[nH]c(O)c3c2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-hydroxy-2H-isoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is PULCGHJXVONURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F2N3O4/c29-28(30)36-21-8-7-18(13-22(21)37-28)27(9-10-27)26(35)33-23-12-15-3-1-2-4-19(15)24(32-23)16-5-6-17-14-31-25(34)20(17)11-16/h1-8,11-14,31,34H,9-10H2,(H,32,33,35).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-hydroxy-2H-isoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-hydroxy-2H-isoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 499.47 g/mol, XLogP of 6.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-hydroxy-2H-isoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 136648773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).