5-[(1R)-2-[[(2R)-1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

C28H28F2N2O4 — CID 67536190

IUPAC5-[(1R)-2-[[(2R)-1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESC[C@H](Cc1ccc(OCC(F)(F)c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C28H28F2N2O4/c1-18(31-16-25(34)22-11-13-24(33)27-23(22)12-14-26(35)32-27)15-19-7-9-21(10-8-19)36-17-28(29,30)20-5-3-2-4-6-20/h2-14,18,25,31,33-34H,15-17H2,1H3,(H,32,35)/t18-,25+/m1/s1
InChIKeyOOMXOHBNPFOZQK-CJAUYULYSA-N
MW494.54 g/mol
LogP4.66
Rot. Bonds10

About 5-[(1R)-2-[[(2R)-1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

5-[(1R)-2-[[(2R)-1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 67536190) has the molecular formula C28H28F2N2O4 and a molecular weight of 494.54 g/mol. Its IUPAC name is 5-[(1R)-2-[[(2R)-1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[(1R)-2-[[(2R)-1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
PubChem CID67536190
Molecular FormulaC28H28F2N2O4
Molecular Weight494.54 g/mol
Exact Mass494.20
IUPAC Name5-[(1R)-2-[[(2R)-1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESC[C@H](Cc1ccc(OCC(F)(F)c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C28H28F2N2O4/c1-18(31-16-25(34)22-11-13-24(33)27-23(22)12-14-26(35)32-27)15-19-7-9-21(10-8-19)36-17-28(29,30)20-5-3-2-4-6-20/h2-14,18,25,31,33-34H,15-17H2,1H3,(H,32,35)/t18-,25+/m1/s1
InChIKeyOOMXOHBNPFOZQK-CJAUYULYSA-N
XLogP4.66
TPSA94.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[[(2R)-1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The IUPAC name of 5-[(1R)-2-[[(2R)-1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 67536190) is 5-[(1R)-2-[[(2R)-1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[(1R)-2-[[(2R)-1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 5-[(1R)-2-[[(2R)-1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is C[C@H](Cc1ccc(OCC(F)(F)c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.
What is the InChIKey of 5-[(1R)-2-[[(2R)-1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The InChIKey is OOMXOHBNPFOZQK-CJAUYULYSA-N. The full InChI is InChI=1S/C28H28F2N2O4/c1-18(31-16-25(34)22-11-13-24(33)27-23(22)12-14-26(35)32-27)15-19-7-9-21(10-8-19)36-17-28(29,30)20-5-3-2-4-6-20/h2-14,18,25,31,33-34H,15-17H2,1H3,(H,32,35)/t18-,25+/m1/s1.
What are the key properties of 5-[(1R)-2-[[(2R)-1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
5-[(1R)-2-[[(2R)-1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 494.54 g/mol, XLogP of 4.66, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-[[(2R)-1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 67536190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).