ethyl 2-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C19H20F2N2O2 — CID 176846979

IUPACethyl 2-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1Cc1ccc(C(F)F)nc1
InChIInChI=1S/C19H20F2N2O2/c1-2-25-19(24)17-9-14-5-3-4-6-15(14)12-23(17)11-13-7-8-16(18(20)21)22-10-13/h3-8,10,17-18H,2,9,11-12H2,1H3
InChIKeyARQNBXFBNCIUAZ-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.51
Rot. Bonds5

About ethyl 2-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

ethyl 2-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 176846979) has the molecular formula C19H20F2N2O2 and a molecular weight of 346.38 g/mol. Its IUPAC name is ethyl 2-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID176846979
Molecular FormulaC19H20F2N2O2
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Nameethyl 2-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1Cc1ccc(C(F)F)nc1
InChIInChI=1S/C19H20F2N2O2/c1-2-25-19(24)17-9-14-5-3-4-6-15(14)12-23(17)11-13-7-8-16(18(20)21)22-10-13/h3-8,10,17-18H,2,9,11-12H2,1H3
InChIKeyARQNBXFBNCIUAZ-UHFFFAOYSA-N
XLogP3.51
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 176846979) is ethyl 2-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)C1Cc2ccccc2CN1Cc1ccc(C(F)F)nc1.
What is the InChIKey of ethyl 2-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is ARQNBXFBNCIUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O2/c1-2-25-19(24)17-9-14-5-3-4-6-15(14)12-23(17)11-13-7-8-16(18(20)21)22-10-13/h3-8,10,17-18H,2,9,11-12H2,1H3.
What are the key properties of ethyl 2-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
ethyl 2-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 176846979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).