tert-butyl 7-[(2-ethoxycarbonyl-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H26FN3O5 — CID 146178350

IUPACtert-butyl 7-[(2-ethoxycarbonyl-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)c1cc2c(Oc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)c(F)cnc2[nH]1
InChIInChI=1S/C24H26FN3O5/c1-5-31-22(29)19-11-17-20(18(25)12-26-21(17)27-19)32-16-7-6-14-8-9-28(13-15(14)10-16)23(30)33-24(2,3)4/h6-7,10-12H,5,8-9,13H2,1-4H3,(H,26,27)
InChIKeyHWTACVMABHOENU-UHFFFAOYSA-N
MW455.49 g/mol
LogP4.96
Rot. Bonds4

About tert-butyl 7-[(2-ethoxycarbonyl-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[(2-ethoxycarbonyl-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 146178350) has the molecular formula C24H26FN3O5 and a molecular weight of 455.49 g/mol. Its IUPAC name is tert-butyl 7-[(2-ethoxycarbonyl-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(2-ethoxycarbonyl-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID146178350
Molecular FormulaC24H26FN3O5
Molecular Weight455.49 g/mol
Exact Mass455.19
IUPAC Nametert-butyl 7-[(2-ethoxycarbonyl-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)c1cc2c(Oc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)c(F)cnc2[nH]1
InChIInChI=1S/C24H26FN3O5/c1-5-31-22(29)19-11-17-20(18(25)12-26-21(17)27-19)32-16-7-6-14-8-9-28(13-15(14)10-16)23(30)33-24(2,3)4/h6-7,10-12H,5,8-9,13H2,1-4H3,(H,26,27)
InChIKeyHWTACVMABHOENU-UHFFFAOYSA-N
XLogP4.96
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-[(2-ethoxycarbonyl-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-[[2-(4-fluorophenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166201712
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
ethyl 7-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,8-naphthyridine-3-carboxylate
CID 168873918
tert-butyl 6-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70276578
tert-butyl 6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 89441798
tert-butyl 7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59640456
tert-butyl 6-(5-carbamoylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142876456
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 146178248
tert-butyl 7-[(5-chlorothiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167431950

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(2-ethoxycarbonyl-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[(2-ethoxycarbonyl-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 146178350) is tert-butyl 7-[(2-ethoxycarbonyl-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[(2-ethoxycarbonyl-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[(2-ethoxycarbonyl-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)c1cc2c(Oc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)c(F)cnc2[nH]1.
What is the InChIKey of tert-butyl 7-[(2-ethoxycarbonyl-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is HWTACVMABHOENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O5/c1-5-31-22(29)19-11-17-20(18(25)12-26-21(17)27-19)32-16-7-6-14-8-9-28(13-15(14)10-16)23(30)33-24(2,3)4/h6-7,10-12H,5,8-9,13H2,1-4H3,(H,26,27).
What are the key properties of tert-butyl 7-[(2-ethoxycarbonyl-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-[(2-ethoxycarbonyl-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 455.49 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(2-ethoxycarbonyl-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 146178350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).