ethyl 1-[2-(diethylamino)-1,1-difluoro-2-oxoethyl]-4-phenylisoquinoline-3-carboxylate

C24H24F2N2O3 — CID 141474129

IUPACethyl 1-[2-(diethylamino)-1,1-difluoro-2-oxoethyl]-4-phenylisoquinoline-3-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)C(=O)N(CC)CC)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C24H24F2N2O3/c1-4-28(5-2)23(30)24(25,26)21-18-15-11-10-14-17(18)19(16-12-8-7-9-13-16)20(27-21)22(29)31-6-3/h7-15H,4-6H2,1-3H3
InChIKeyWMXORTOMQKWBNI-UHFFFAOYSA-N
MW426.46 g/mol
LogP5.04
Rot. Bonds7

About ethyl 1-[2-(diethylamino)-1,1-difluoro-2-oxoethyl]-4-phenylisoquinoline-3-carboxylate

ethyl 1-[2-(diethylamino)-1,1-difluoro-2-oxoethyl]-4-phenylisoquinoline-3-carboxylate (PubChem CID 141474129) has the molecular formula C24H24F2N2O3 and a molecular weight of 426.46 g/mol. Its IUPAC name is ethyl 1-[2-(diethylamino)-1,1-difluoro-2-oxoethyl]-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(diethylamino)-1,1-difluoro-2-oxoethyl]-4-phenylisoquinoline-3-carboxylate
PubChem CID141474129
Molecular FormulaC24H24F2N2O3
Molecular Weight426.46 g/mol
Exact Mass426.18
IUPAC Nameethyl 1-[2-(diethylamino)-1,1-difluoro-2-oxoethyl]-4-phenylisoquinoline-3-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)C(=O)N(CC)CC)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C24H24F2N2O3/c1-4-28(5-2)23(30)24(25,26)21-18-15-11-10-14-17(18)19(16-12-8-7-9-13-16)20(27-21)22(29)31-6-3/h7-15H,4-6H2,1-3H3
InChIKeyWMXORTOMQKWBNI-UHFFFAOYSA-N
XLogP5.04
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.46
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(diethylamino)-1,1-difluoro-2-oxoethyl]-4-phenylisoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-[2-(diethylamino)-1,1-difluoro-2-oxoethyl]-4-phenylisoquinoline-3-carboxylate (CID 141474129) is ethyl 1-[2-(diethylamino)-1,1-difluoro-2-oxoethyl]-4-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(diethylamino)-1,1-difluoro-2-oxoethyl]-4-phenylisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(diethylamino)-1,1-difluoro-2-oxoethyl]-4-phenylisoquinoline-3-carboxylate is CCOC(=O)c1nc(C(F)(F)C(=O)N(CC)CC)c2ccccc2c1-c1ccccc1.
What is the InChIKey of ethyl 1-[2-(diethylamino)-1,1-difluoro-2-oxoethyl]-4-phenylisoquinoline-3-carboxylate?
The InChIKey is WMXORTOMQKWBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O3/c1-4-28(5-2)23(30)24(25,26)21-18-15-11-10-14-17(18)19(16-12-8-7-9-13-16)20(27-21)22(29)31-6-3/h7-15H,4-6H2,1-3H3.
What are the key properties of ethyl 1-[2-(diethylamino)-1,1-difluoro-2-oxoethyl]-4-phenylisoquinoline-3-carboxylate?
ethyl 1-[2-(diethylamino)-1,1-difluoro-2-oxoethyl]-4-phenylisoquinoline-3-carboxylate has a molecular weight of 426.46 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(diethylamino)-1,1-difluoro-2-oxoethyl]-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 141474129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).