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

C28H31F2N3O4 — CID 42598404

IUPAC[3-(3,4-difluorophenyl)-2-(propylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propylcarbamate
SMILESCCCNC(=O)OCc1c(COC(=O)NCCC)c(-c2ccc(F)c(F)c2)n2c1Cc1ccccc1C2
InChIInChI=1S/C28H31F2N3O4/c1-3-11-31-27(34)36-16-21-22(17-37-28(35)32-12-4-2)26(19-9-10-23(29)24(30)13-19)33-15-20-8-6-5-7-18(20)14-25(21)33/h5-10,13H,3-4,11-12,14-17H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyMXGBLMREWOYJQK-UHFFFAOYSA-N
MW511.57 g/mol
LogP5.66
Rot. Bonds9

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

[3-(3,4-difluorophenyl)-2-(propylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propylcarbamate (PubChem CID 42598404) has the molecular formula C28H31F2N3O4 and a molecular weight of 511.57 g/mol. Its IUPAC name is [3-(3,4-difluorophenyl)-2-(propylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propylcarbamate.

Molecular Properties

Compound Name[3-(3,4-difluorophenyl)-2-(propylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propylcarbamate
PubChem CID42598404
Molecular FormulaC28H31F2N3O4
Molecular Weight511.57 g/mol
Exact Mass511.23
IUPAC Name[3-(3,4-difluorophenyl)-2-(propylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propylcarbamate
SMILESCCCNC(=O)OCc1c(COC(=O)NCCC)c(-c2ccc(F)c(F)c2)n2c1Cc1ccccc1C2
InChIInChI=1S/C28H31F2N3O4/c1-3-11-31-27(34)36-16-21-22(17-37-28(35)32-12-4-2)26(19-9-10-23(29)24(30)13-19)33-15-20-8-6-5-7-18(20)14-25(21)33/h5-10,13H,3-4,11-12,14-17H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyMXGBLMREWOYJQK-UHFFFAOYSA-N
XLogP5.66
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3,4-difluorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate
CID 53322044
(1-methyl-3-phenyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-2-yl)methyl N-methylcarbamate
CID 123623723
[1-(3,4-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate
CID 42600611
[1-(4-methoxyphenyl)-3-methyl-4H-pyrrolo[1,2-a]indol-2-yl]methyl N-ethylcarbamate
CID 123203308
2-[5-(3,4-difluorophenyl)-4-(hydroxymethyl)triazol-1-yl]-N-propylacetamide
CID 94946287
[1-(3,4-dimethoxyphenyl)-3-methyl-4H-pyrrolo[1,2-a]indol-2-yl]methyl N-methylcarbamate
CID 123526673
benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462112
(4-aminophenyl)methyl N-propylcarbamate
CID 142910481
benzyl N-[2-(butanoylamino)ethyl]carbamate
CID 130774623
benzyl N-[4-(3-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462116
benzyl N-(3-deuteriopropyl)carbamate
CID 173247351
(4-phenylphenyl)methyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 162509952

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-difluorophenyl)-2-(propylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propylcarbamate?
The IUPAC name of [3-(3,4-difluorophenyl)-2-(propylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propylcarbamate (CID 42598404) is [3-(3,4-difluorophenyl)-2-(propylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propylcarbamate.
What is the SMILES notation for [3-(3,4-difluorophenyl)-2-(propylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propylcarbamate?
The canonical SMILES for [3-(3,4-difluorophenyl)-2-(propylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propylcarbamate is CCCNC(=O)OCc1c(COC(=O)NCCC)c(-c2ccc(F)c(F)c2)n2c1Cc1ccccc1C2.
What is the InChIKey of [3-(3,4-difluorophenyl)-2-(propylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propylcarbamate?
The InChIKey is MXGBLMREWOYJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O4/c1-3-11-31-27(34)36-16-21-22(17-37-28(35)32-12-4-2)26(19-9-10-23(29)24(30)13-19)33-15-20-8-6-5-7-18(20)14-25(21)33/h5-10,13H,3-4,11-12,14-17H2,1-2H3,(H,31,34)(H,32,35).
What are the key properties of [3-(3,4-difluorophenyl)-2-(propylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propylcarbamate?
[3-(3,4-difluorophenyl)-2-(propylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propylcarbamate has a molecular weight of 511.57 g/mol, XLogP of 5.66, 9 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-(propylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propylcarbamate is sourced from PubChem (CID 42598404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).