[3-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate

C24H23F2N3O4 — CID 42597935

IUPAC[3-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(F)c(F)c2)n2c1Cc1ccccc1C2
InChIInChI=1S/C24H23F2N3O4/c1-27-23(30)32-12-17-18(13-33-24(31)28-2)22(15-7-8-19(25)20(26)9-15)29-11-16-6-4-3-5-14(16)10-21(17)29/h3-9H,10-13H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyFWWUYRLLSPCLDO-UHFFFAOYSA-N
MW455.46 g/mol
LogP4.10
Rot. Bonds5

About [3-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate

[3-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate (PubChem CID 42597935) has the molecular formula C24H23F2N3O4 and a molecular weight of 455.46 g/mol. Its IUPAC name is [3-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[3-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate
PubChem CID42597935
Molecular FormulaC24H23F2N3O4
Molecular Weight455.46 g/mol
Exact Mass455.17
IUPAC Name[3-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(F)c(F)c2)n2c1Cc1ccccc1C2
InChIInChI=1S/C24H23F2N3O4/c1-27-23(30)32-12-17-18(13-33-24(31)28-2)22(15-7-8-19(25)20(26)9-15)29-11-16-6-4-3-5-14(16)10-21(17)29/h3-9H,10-13H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyFWWUYRLLSPCLDO-UHFFFAOYSA-N
XLogP4.10
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate?
The IUPAC name of [3-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate (CID 42597935) is [3-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate.
What is the SMILES notation for [3-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate?
The canonical SMILES for [3-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate is CNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(F)c(F)c2)n2c1Cc1ccccc1C2.
What is the InChIKey of [3-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate?
The InChIKey is FWWUYRLLSPCLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O4/c1-27-23(30)32-12-17-18(13-33-24(31)28-2)22(15-7-8-19(25)20(26)9-15)29-11-16-6-4-3-5-14(16)10-21(17)29/h3-9H,10-13H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of [3-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate?
[3-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate has a molecular weight of 455.46 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate is sourced from PubChem (CID 42597935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).