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

C26H27F2N3O4 — CID 53322044

IUPAC[3-(3,4-difluorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate
SMILESCCNC(=O)OCc1c(COC(=O)NCC)c(-c2ccc(F)c(F)c2)n2c1Cc1ccccc1C2
InChIInChI=1S/C26H27F2N3O4/c1-3-29-25(32)34-14-19-20(15-35-26(33)30-4-2)24(17-9-10-21(27)22(28)11-17)31-13-18-8-6-5-7-16(18)12-23(19)31/h5-11H,3-4,12-15H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyYFUREZOTYWZARG-UHFFFAOYSA-N
MW483.52 g/mol
LogP4.88
Rot. Bonds7

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

[3-(3,4-difluorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate (PubChem CID 53322044) has the molecular formula C26H27F2N3O4 and a molecular weight of 483.52 g/mol. Its IUPAC name is [3-(3,4-difluorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate.

Molecular Properties

Compound Name[3-(3,4-difluorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate
PubChem CID53322044
Molecular FormulaC26H27F2N3O4
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Name[3-(3,4-difluorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate
SMILESCCNC(=O)OCc1c(COC(=O)NCC)c(-c2ccc(F)c(F)c2)n2c1Cc1ccccc1C2
InChIInChI=1S/C26H27F2N3O4/c1-3-29-25(32)34-14-19-20(15-35-26(33)30-4-2)24(17-9-10-21(27)22(28)11-17)31-13-18-8-6-5-7-16(18)12-23(19)31/h5-11H,3-4,12-15H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyYFUREZOTYWZARG-UHFFFAOYSA-N
XLogP4.88
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3,4-difluorophenyl)-2-(propylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propylcarbamate
CID 42598404
[2-(ethylcarbamoyloxymethyl)-9-methyl-1-phenyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate
CID 71575206
(1-methyl-3-phenyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-2-yl)methyl N-methylcarbamate
CID 123623723
[1-(4-methoxyphenyl)-3-methyl-4H-pyrrolo[1,2-a]indol-2-yl]methyl N-ethylcarbamate
CID 123203308
[1-(3,4-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate
CID 42600611
[2-(hydroxymethyl)-3-phenyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol
CID 42597448
[1-(3,4-dimethoxyphenyl)-3-methyl-4H-pyrrolo[1,2-a]indol-2-yl]methyl N-methylcarbamate
CID 123526673
benzyl N-ethylcarbamate;ethane;molecular hydrogen
CID 143096019
[1-(ethylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-ethylcarbamate
CID 162670750
3-(ethylcarbamoyloxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 141176775
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-5-fluorobenzamide
CID 46701760
(2R)-2-[(3,4-difluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid
CID 67355117

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-difluorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate?
The IUPAC name of [3-(3,4-difluorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate (CID 53322044) is [3-(3,4-difluorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate.
What is the SMILES notation for [3-(3,4-difluorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate?
The canonical SMILES for [3-(3,4-difluorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate is CCNC(=O)OCc1c(COC(=O)NCC)c(-c2ccc(F)c(F)c2)n2c1Cc1ccccc1C2.
What is the InChIKey of [3-(3,4-difluorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate?
The InChIKey is YFUREZOTYWZARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O4/c1-3-29-25(32)34-14-19-20(15-35-26(33)30-4-2)24(17-9-10-21(27)22(28)11-17)31-13-18-8-6-5-7-16(18)12-23(19)31/h5-11H,3-4,12-15H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of [3-(3,4-difluorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate?
[3-(3,4-difluorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate has a molecular weight of 483.52 g/mol, XLogP of 4.88, 7 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-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate is sourced from PubChem (CID 53322044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).