5-[2-[(1R)-1-[2-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one

C28H30F2N2O6 — CID 158159999

IUPAC5-[2-[(1R)-1-[2-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one
SMILESCOCC(C)(C)c1c(F)cc(CC(=O)[C@H]2c3ccc(OC)cc3CCN2C(=O)Cc2cc(=O)[nH]o2)cc1F
InChIInChI=1S/C28H30F2N2O6/c1-28(2,15-36-3)26-21(29)9-16(10-22(26)30)11-23(33)27-20-6-5-18(37-4)12-17(20)7-8-32(27)25(35)14-19-13-24(34)31-38-19/h5-6,9-10,12-13,27H,7-8,11,14-15H2,1-4H3,(H,31,34)/t27-/m1/s1
InChIKeyFWDOTCRBVHYDQB-HHHXNRCGSA-N
MW528.55 g/mol
LogP3.66
Rot. Bonds9

About 5-[2-[(1R)-1-[2-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one

5-[2-[(1R)-1-[2-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one (PubChem CID 158159999) has the molecular formula C28H30F2N2O6 and a molecular weight of 528.55 g/mol. Its IUPAC name is 5-[2-[(1R)-1-[2-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]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-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one
PubChem CID158159999
Molecular FormulaC28H30F2N2O6
Molecular Weight528.55 g/mol
Exact Mass528.21
IUPAC Name5-[2-[(1R)-1-[2-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one
SMILESCOCC(C)(C)c1c(F)cc(CC(=O)[C@H]2c3ccc(OC)cc3CCN2C(=O)Cc2cc(=O)[nH]o2)cc1F
InChIInChI=1S/C28H30F2N2O6/c1-28(2,15-36-3)26-21(29)9-16(10-22(26)30)11-23(33)27-20-6-5-18(37-4)12-17(20)7-8-32(27)25(35)14-19-13-24(34)31-38-19/h5-6,9-10,12-13,27H,7-8,11,14-15H2,1-4H3,(H,31,34)/t27-/m1/s1
InChIKeyFWDOTCRBVHYDQB-HHHXNRCGSA-N
XLogP3.66
TPSA101.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.55
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-[(1R)-1-[2-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]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-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]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-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one (CID 158159999) is 5-[2-[(1R)-1-[2-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]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-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]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-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one is COCC(C)(C)c1c(F)cc(CC(=O)[C@H]2c3ccc(OC)cc3CCN2C(=O)Cc2cc(=O)[nH]o2)cc1F.
What is the InChIKey of 5-[2-[(1R)-1-[2-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one?
The InChIKey is FWDOTCRBVHYDQB-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H30F2N2O6/c1-28(2,15-36-3)26-21(29)9-16(10-22(26)30)11-23(33)27-20-6-5-18(37-4)12-17(20)7-8-32(27)25(35)14-19-13-24(34)31-38-19/h5-6,9-10,12-13,27H,7-8,11,14-15H2,1-4H3,(H,31,34)/t27-/m1/s1.
What are the key properties of 5-[2-[(1R)-1-[2-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one?
5-[2-[(1R)-1-[2-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one has a molecular weight of 528.55 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1R)-1-[2-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one is sourced from PubChem (CID 158159999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).