ethyl 2-[2-(3,3-difluorocyclohexyl)-7-ethyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate

C23H31F2NO3 — CID 129194935

IUPACethyl 2-[2-(3,3-difluorocyclohexyl)-7-ethyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)c2c(c(C)c1CC)CN(C1CCCC(F)(F)C1)C(=O)C2
InChIInChI=1S/C23H31F2NO3/c1-5-17-14(3)20-13-26(16-8-7-9-23(24,25)12-16)21(27)10-18(20)15(4)19(17)11-22(28)29-6-2/h16H,5-13H2,1-4H3
InChIKeyBMCZEBVQUWVVGC-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.43
Rot. Bonds5

About ethyl 2-[2-(3,3-difluorocyclohexyl)-7-ethyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate

ethyl 2-[2-(3,3-difluorocyclohexyl)-7-ethyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate (PubChem CID 129194935) has the molecular formula C23H31F2NO3 and a molecular weight of 407.50 g/mol. Its IUPAC name is ethyl 2-[2-(3,3-difluorocyclohexyl)-7-ethyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3,3-difluorocyclohexyl)-7-ethyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
PubChem CID129194935
Molecular FormulaC23H31F2NO3
Molecular Weight407.50 g/mol
Exact Mass407.23
IUPAC Nameethyl 2-[2-(3,3-difluorocyclohexyl)-7-ethyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)c2c(c(C)c1CC)CN(C1CCCC(F)(F)C1)C(=O)C2
InChIInChI=1S/C23H31F2NO3/c1-5-17-14(3)20-13-26(16-8-7-9-23(24,25)12-16)21(27)10-18(20)15(4)19(17)11-22(28)29-6-2/h16H,5-13H2,1-4H3
InChIKeyBMCZEBVQUWVVGC-UHFFFAOYSA-N
XLogP4.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[2-(3,3-difluorocyclohexyl)-7-ethyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,3-difluorocyclohexyl)-7-ethyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?
The IUPAC name of ethyl 2-[2-(3,3-difluorocyclohexyl)-7-ethyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate (CID 129194935) is ethyl 2-[2-(3,3-difluorocyclohexyl)-7-ethyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3,3-difluorocyclohexyl)-7-ethyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3,3-difluorocyclohexyl)-7-ethyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate is CCOC(=O)Cc1c(C)c2c(c(C)c1CC)CN(C1CCCC(F)(F)C1)C(=O)C2.
What is the InChIKey of ethyl 2-[2-(3,3-difluorocyclohexyl)-7-ethyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?
The InChIKey is BMCZEBVQUWVVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2NO3/c1-5-17-14(3)20-13-26(16-8-7-9-23(24,25)12-16)21(27)10-18(20)15(4)19(17)11-22(28)29-6-2/h16H,5-13H2,1-4H3.
What are the key properties of ethyl 2-[2-(3,3-difluorocyclohexyl)-7-ethyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?
ethyl 2-[2-(3,3-difluorocyclohexyl)-7-ethyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate has a molecular weight of 407.50 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,3-difluorocyclohexyl)-7-ethyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate is sourced from PubChem (CID 129194935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).