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

C27H28F2N2O5 — CID 157160497

IUPAC5-[2-[(1R)-1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one
SMILESCOc1ccc2c(c1)CCN(C(=O)Cc1cc(=O)[nH]o1)[C@H]2C(=O)Cc1cc(F)c(C(C)(C)C)c(F)c1
InChIInChI=1S/C27H28F2N2O5/c1-27(2,3)25-20(28)9-15(10-21(25)29)11-22(32)26-19-6-5-17(35-4)12-16(19)7-8-31(26)24(34)14-18-13-23(33)30-36-18/h5-6,9-10,12-13,26H,7-8,11,14H2,1-4H3,(H,30,33)/t26-/m1/s1
InChIKeyAMHVAALWBXSRIK-AREMUKBSSA-N
MW498.53 g/mol
LogP4.03
Rot. Bonds6

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

5-[2-[(1R)-1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one (PubChem CID 157160497) has the molecular formula C27H28F2N2O5 and a molecular weight of 498.53 g/mol. Its IUPAC name is 5-[2-[(1R)-1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[2-[(1R)-1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one
PubChem CID157160497
Molecular FormulaC27H28F2N2O5
Molecular Weight498.53 g/mol
Exact Mass498.20
IUPAC Name5-[2-[(1R)-1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one
SMILESCOc1ccc2c(c1)CCN(C(=O)Cc1cc(=O)[nH]o1)[C@H]2C(=O)Cc1cc(F)c(C(C)(C)C)c(F)c1
InChIInChI=1S/C27H28F2N2O5/c1-27(2,3)25-20(28)9-15(10-21(25)29)11-22(32)26-19-6-5-17(35-4)12-16(19)7-8-31(26)24(34)14-18-13-23(33)30-36-18/h5-6,9-10,12-13,26H,7-8,11,14H2,1-4H3,(H,30,33)/t26-/m1/s1
InChIKeyAMHVAALWBXSRIK-AREMUKBSSA-N
XLogP4.03
TPSA92.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-[(1R)-1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1R)-1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[2-[(1R)-1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one (CID 157160497) is 5-[2-[(1R)-1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[2-[(1R)-1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[2-[(1R)-1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one is COc1ccc2c(c1)CCN(C(=O)Cc1cc(=O)[nH]o1)[C@H]2C(=O)Cc1cc(F)c(C(C)(C)C)c(F)c1.
What is the InChIKey of 5-[2-[(1R)-1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one?
The InChIKey is AMHVAALWBXSRIK-AREMUKBSSA-N. The full InChI is InChI=1S/C27H28F2N2O5/c1-27(2,3)25-20(28)9-15(10-21(25)29)11-22(32)26-19-6-5-17(35-4)12-16(19)7-8-31(26)24(34)14-18-13-23(33)30-36-18/h5-6,9-10,12-13,26H,7-8,11,14H2,1-4H3,(H,30,33)/t26-/m1/s1.
What are the key properties of 5-[2-[(1R)-1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one?
5-[2-[(1R)-1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one has a molecular weight of 498.53 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1R)-1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one is sourced from PubChem (CID 157160497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).