N-(1-bromo-7,8-dihydroisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C20H15BrF2N2O3 — CID 89491207

IUPACN-(1-bromo-7,8-dihydroisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1cc2c(c(Br)n1)CCC=C2)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C20H15BrF2N2O3/c21-17-13-4-2-1-3-11(13)9-16(24-17)25-18(26)19(7-8-19)12-5-6-14-15(10-12)28-20(22,23)27-14/h1,3,5-6,9-10H,2,4,7-8H2,(H,24,25,26)
InChIKeySRSWEDZSENZNAT-UHFFFAOYSA-N
MW449.25 g/mol
LogP4.80
Rot. Bonds3

About N-(1-bromo-7,8-dihydroisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-(1-bromo-7,8-dihydroisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 89491207) has the molecular formula C20H15BrF2N2O3 and a molecular weight of 449.25 g/mol. Its IUPAC name is N-(1-bromo-7,8-dihydroisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-7,8-dihydroisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID89491207
Molecular FormulaC20H15BrF2N2O3
Molecular Weight449.25 g/mol
Exact Mass448.02
IUPAC NameN-(1-bromo-7,8-dihydroisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1cc2c(c(Br)n1)CCC=C2)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C20H15BrF2N2O3/c21-17-13-4-2-1-3-11(13)9-16(24-17)25-18(26)19(7-8-19)12-5-6-14-15(10-12)28-20(22,23)27-14/h1,3,5-6,9-10H,2,4,7-8H2,(H,24,25,26)
InChIKeySRSWEDZSENZNAT-UHFFFAOYSA-N
XLogP4.80
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.25
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-7,8-dihydroisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-(1-bromo-7,8-dihydroisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 89491207) is N-(1-bromo-7,8-dihydroisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(1-bromo-7,8-dihydroisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(1-bromo-7,8-dihydroisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is O=C(Nc1cc2c(c(Br)n1)CCC=C2)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of N-(1-bromo-7,8-dihydroisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is SRSWEDZSENZNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF2N2O3/c21-17-13-4-2-1-3-11(13)9-16(24-17)25-18(26)19(7-8-19)12-5-6-14-15(10-12)28-20(22,23)27-14/h1,3,5-6,9-10H,2,4,7-8H2,(H,24,25,26).
What are the key properties of N-(1-bromo-7,8-dihydroisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-(1-bromo-7,8-dihydroisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 449.25 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-7,8-dihydroisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 89491207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).