N-(2-bromo-4,6-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

C17H17BrF2N2O3 — CID 19590945

IUPACN-(2-bromo-4,6-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C17H17BrF2N2O3/c18-12-7-9(19)8-13(20)15(12)21-14(23)5-6-22-16(24)10-3-1-2-4-11(10)17(22)25/h7-8,10-11H,1-6H2,(H,21,23)
InChIKeyNWYDFVJMFLQZDI-UHFFFAOYSA-N
MW415.23 g/mol
LogP3.23
Rot. Bonds4

About N-(2-bromo-4,6-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

N-(2-bromo-4,6-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (PubChem CID 19590945) has the molecular formula C17H17BrF2N2O3 and a molecular weight of 415.23 g/mol. Its IUPAC name is N-(2-bromo-4,6-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(2-bromo-4,6-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
PubChem CID19590945
Molecular FormulaC17H17BrF2N2O3
Molecular Weight415.23 g/mol
Exact Mass414.04
IUPAC NameN-(2-bromo-4,6-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C17H17BrF2N2O3/c18-12-7-9(19)8-13(20)15(12)21-14(23)5-6-22-16(24)10-3-1-2-4-11(10)17(22)25/h7-8,10-11H,1-6H2,(H,21,23)
InChIKeyNWYDFVJMFLQZDI-UHFFFAOYSA-N
XLogP3.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.23
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,6-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The IUPAC name of N-(2-bromo-4,6-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (CID 19590945) is N-(2-bromo-4,6-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.
What is the SMILES notation for N-(2-bromo-4,6-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The canonical SMILES for N-(2-bromo-4,6-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1c(F)cc(F)cc1Br.
What is the InChIKey of N-(2-bromo-4,6-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The InChIKey is NWYDFVJMFLQZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2N2O3/c18-12-7-9(19)8-13(20)15(12)21-14(23)5-6-22-16(24)10-3-1-2-4-11(10)17(22)25/h7-8,10-11H,1-6H2,(H,21,23).
What are the key properties of N-(2-bromo-4,6-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
N-(2-bromo-4,6-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide has a molecular weight of 415.23 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,6-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is sourced from PubChem (CID 19590945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).