ethyl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H23FN6O3 — CID 155143398

IUPACethyl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2cc(F)c(C(=O)Nc3cccc(-c4nnc5n4CCC5)n3)cc2C1
InChIInChI=1S/C23H23FN6O3/c1-2-33-23(32)29-10-8-14-12-17(24)16(11-15(14)13-29)22(31)26-19-6-3-5-18(25-19)21-28-27-20-7-4-9-30(20)21/h3,5-6,11-12H,2,4,7-10,13H2,1H3,(H,25,26,31)
InChIKeyVDGLUOIFYCDKTP-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.19
Rot. Bonds4

About ethyl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155143398) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is ethyl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155143398
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Nameethyl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2cc(F)c(C(=O)Nc3cccc(-c4nnc5n4CCC5)n3)cc2C1
InChIInChI=1S/C23H23FN6O3/c1-2-33-23(32)29-10-8-14-12-17(24)16(11-15(14)13-29)22(31)26-19-6-3-5-18(25-19)21-28-27-20-7-4-9-30(20)21/h3,5-6,11-12H,2,4,7-10,13H2,1H3,(H,25,26,31)
InChIKeyVDGLUOIFYCDKTP-UHFFFAOYSA-N
XLogP3.19
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155143398) is ethyl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1CCc2cc(F)c(C(=O)Nc3cccc(-c4nnc5n4CCC5)n3)cc2C1.
What is the InChIKey of ethyl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VDGLUOIFYCDKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-2-33-23(32)29-10-8-14-12-17(24)16(11-15(14)13-29)22(31)26-19-6-3-5-18(25-19)21-28-27-20-7-4-9-30(20)21/h3,5-6,11-12H,2,4,7-10,13H2,1H3,(H,25,26,31).
What are the key properties of ethyl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 450.47 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155143398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).