5-[2-[1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one

C28H31FN2O5 — CID 161071428

IUPAC5-[2-[1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one
SMILESCCOc1ccc2c(c1)CCN(C(=O)Cc1cc(=O)[nH]o1)C2C(=O)Cc1ccc(C(C)(C)C)c(F)c1
InChIInChI=1S/C28H31FN2O5/c1-5-35-19-7-8-21-18(14-19)10-11-31(26(34)16-20-15-25(33)30-36-20)27(21)24(32)13-17-6-9-22(23(29)12-17)28(2,3)4/h6-9,12,14-15,27H,5,10-11,13,16H2,1-4H3,(H,30,33)
InChIKeyUESCXTSRYUNLSH-UHFFFAOYSA-N
MW494.56 g/mol
LogP4.28
Rot. Bonds7

About 5-[2-[1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one

5-[2-[1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one (PubChem CID 161071428) has the molecular formula C28H31FN2O5 and a molecular weight of 494.56 g/mol. Its IUPAC name is 5-[2-[1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[2-[1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one
PubChem CID161071428
Molecular FormulaC28H31FN2O5
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Name5-[2-[1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one
SMILESCCOc1ccc2c(c1)CCN(C(=O)Cc1cc(=O)[nH]o1)C2C(=O)Cc1ccc(C(C)(C)C)c(F)c1
InChIInChI=1S/C28H31FN2O5/c1-5-35-19-7-8-21-18(14-19)10-11-31(26(34)16-20-15-25(33)30-36-20)27(21)24(32)13-17-6-9-22(23(29)12-17)28(2,3)4/h6-9,12,14-15,27H,5,10-11,13,16H2,1-4H3,(H,30,33)
InChIKeyUESCXTSRYUNLSH-UHFFFAOYSA-N
XLogP4.28
TPSA92.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[2-[1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one (CID 161071428) is 5-[2-[1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[2-[1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[2-[1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one is CCOc1ccc2c(c1)CCN(C(=O)Cc1cc(=O)[nH]o1)C2C(=O)Cc1ccc(C(C)(C)C)c(F)c1.
What is the InChIKey of 5-[2-[1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one?
The InChIKey is UESCXTSRYUNLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O5/c1-5-35-19-7-8-21-18(14-19)10-11-31(26(34)16-20-15-25(33)30-36-20)27(21)24(32)13-17-6-9-22(23(29)12-17)28(2,3)4/h6-9,12,14-15,27H,5,10-11,13,16H2,1-4H3,(H,30,33).
What are the key properties of 5-[2-[1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one?
5-[2-[1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one has a molecular weight of 494.56 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one is sourced from PubChem (CID 161071428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).