1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen

C28H23F2N3O3 — CID 158761274

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen
SMILESO=C(Nc1cc2ccccc2c(-c2ccc3[nH]ccc3c2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[H][H].[H][H]
InChIInChI=1S/C28H19F2N3O3.2H2/c29-28(30)35-22-8-6-19(15-23(22)36-28)27(10-11-27)26(34)33-24-14-16-3-1-2-4-20(16)25(32-24)18-5-7-21-17(13-18)9-12-31-21;;/h1-9,12-15,31H,10-11H2,(H,32,33,34);2*1H
InChIKeyIORWLVNDAHLIBM-UHFFFAOYSA-N
MW487.51 g/mol
LogP6.87
Rot. Bonds4

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 158761274) has the molecular formula C28H23F2N3O3 and a molecular weight of 487.51 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen
PubChem CID158761274
Molecular FormulaC28H23F2N3O3
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen
SMILESO=C(Nc1cc2ccccc2c(-c2ccc3[nH]ccc3c2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[H][H].[H][H]
InChIInChI=1S/C28H19F2N3O3.2H2/c29-28(30)35-22-8-6-19(15-23(22)36-28)27(10-11-27)26(34)33-24-14-16-3-1-2-4-20(16)25(32-24)18-5-7-21-17(13-18)9-12-31-21;;/h1-9,12-15,31H,10-11H2,(H,32,33,34);2*1H
InChIKeyIORWLVNDAHLIBM-UHFFFAOYSA-N
XLogP6.87
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]quinazolin-4-amine
CID 3233257
N-(2-tert-butyl-1-(2-hydroxyethyl)-1H-pyrrolo[2,3-c]pyridin-5-yl)-1-(2,2-difiuorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 25015780
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-Difluorobenzo[d][1,3]dioxol-5-yl)-n-(2'-methoxy-3,5'-dimethyl-2,3'-bipyridin-6-yl)cyclopropanecarboxamide
CID 25118020
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-(1,3-benzodioxol-5-yl)-N-[5-(trifluoromethyl)-1H-indol-6-yl]cyclopropane-1-carboxamide
CID 46199079
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
N-[1-[4-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 57733009

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen (CID 158761274) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen is O=C(Nc1cc2ccccc2c(-c2ccc3[nH]ccc3c2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[H][H].[H][H].
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen?
The InChIKey is IORWLVNDAHLIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F2N3O3.2H2/c29-28(30)35-22-8-6-19(15-23(22)36-28)27(10-11-27)26(34)33-24-14-16-3-1-2-4-20(16)25(32-24)18-5-7-21-17(13-18)9-12-31-21;;/h1-9,12-15,31H,10-11H2,(H,32,33,34);2*1H.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 487.51 g/mol, XLogP of 6.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 158761274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).