[3-(3,4-difluorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate

C28H31F2N3O4 — CID 53316804

IUPAC[3-(3,4-difluorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccc(F)c(F)c2)n2c1Cc1ccccc1C2
InChIInChI=1S/C28H31F2N3O4/c1-16(2)31-27(34)36-14-21-22(15-37-28(35)32-17(3)4)26(19-9-10-23(29)24(30)11-19)33-13-20-8-6-5-7-18(20)12-25(21)33/h5-11,16-17H,12-15H2,1-4H3,(H,31,34)(H,32,35)
InChIKeyHPZFTWRWUGHSSY-UHFFFAOYSA-N
MW511.57 g/mol
LogP5.66
Rot. Bonds7

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

[3-(3,4-difluorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate (PubChem CID 53316804) has the molecular formula C28H31F2N3O4 and a molecular weight of 511.57 g/mol. Its IUPAC name is [3-(3,4-difluorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[3-(3,4-difluorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate
PubChem CID53316804
Molecular FormulaC28H31F2N3O4
Molecular Weight511.57 g/mol
Exact Mass511.23
IUPAC Name[3-(3,4-difluorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccc(F)c(F)c2)n2c1Cc1ccccc1C2
InChIInChI=1S/C28H31F2N3O4/c1-16(2)31-27(34)36-14-21-22(15-37-28(35)32-17(3)4)26(19-9-10-23(29)24(30)11-19)33-13-20-8-6-5-7-18(20)12-25(21)33/h5-11,16-17H,12-15H2,1-4H3,(H,31,34)(H,32,35)
InChIKeyHPZFTWRWUGHSSY-UHFFFAOYSA-N
XLogP5.66
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

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

Analyze [3-(3,4-difluorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-difluorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate?
The IUPAC name of [3-(3,4-difluorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate (CID 53316804) is [3-(3,4-difluorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate.
What is the SMILES notation for [3-(3,4-difluorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate?
The canonical SMILES for [3-(3,4-difluorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate is CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccc(F)c(F)c2)n2c1Cc1ccccc1C2.
What is the InChIKey of [3-(3,4-difluorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate?
The InChIKey is HPZFTWRWUGHSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O4/c1-16(2)31-27(34)36-14-21-22(15-37-28(35)32-17(3)4)26(19-9-10-23(29)24(30)11-19)33-13-20-8-6-5-7-18(20)12-25(21)33/h5-11,16-17H,12-15H2,1-4H3,(H,31,34)(H,32,35).
What are the key properties of [3-(3,4-difluorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate?
[3-(3,4-difluorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate has a molecular weight of 511.57 g/mol, XLogP of 5.66, 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-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 53316804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).