5-[(1R)-2-[1-[4-(2,2-difluoro-3-phenylpropoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

C29H30F2N2O4 — CID 24880276

IUPAC5-[(1R)-2-[1-[4-(2,2-difluoro-3-phenylpropoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCC(Cc1ccc(OCC(F)(F)Cc2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C29H30F2N2O4/c1-19(32-17-26(35)23-11-13-25(34)28-24(23)12-14-27(36)33-28)15-20-7-9-22(10-8-20)37-18-29(30,31)16-21-5-3-2-4-6-21/h2-14,19,26,32,34-35H,15-18H2,1H3,(H,33,36)/t19?,26-/m0/s1
InChIKeyQSMCEOBFOYTWMB-SYCQMTRVSA-N
MW508.57 g/mol
LogP4.74
Rot. Bonds11

About 5-[(1R)-2-[1-[4-(2,2-difluoro-3-phenylpropoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

5-[(1R)-2-[1-[4-(2,2-difluoro-3-phenylpropoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 24880276) has the molecular formula C29H30F2N2O4 and a molecular weight of 508.57 g/mol. Its IUPAC name is 5-[(1R)-2-[1-[4-(2,2-difluoro-3-phenylpropoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[(1R)-2-[1-[4-(2,2-difluoro-3-phenylpropoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
PubChem CID24880276
Molecular FormulaC29H30F2N2O4
Molecular Weight508.57 g/mol
Exact Mass508.22
IUPAC Name5-[(1R)-2-[1-[4-(2,2-difluoro-3-phenylpropoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCC(Cc1ccc(OCC(F)(F)Cc2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C29H30F2N2O4/c1-19(32-17-26(35)23-11-13-25(34)28-24(23)12-14-27(36)33-28)15-20-7-9-22(10-8-20)37-18-29(30,31)16-21-5-3-2-4-6-21/h2-14,19,26,32,34-35H,15-18H2,1H3,(H,33,36)/t19?,26-/m0/s1
InChIKeyQSMCEOBFOYTWMB-SYCQMTRVSA-N
XLogP4.74
TPSA94.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[1-[4-(2,2-difluoro-3-phenylpropoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The IUPAC name of 5-[(1R)-2-[1-[4-(2,2-difluoro-3-phenylpropoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 24880276) is 5-[(1R)-2-[1-[4-(2,2-difluoro-3-phenylpropoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[(1R)-2-[1-[4-(2,2-difluoro-3-phenylpropoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 5-[(1R)-2-[1-[4-(2,2-difluoro-3-phenylpropoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is CC(Cc1ccc(OCC(F)(F)Cc2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.
What is the InChIKey of 5-[(1R)-2-[1-[4-(2,2-difluoro-3-phenylpropoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The InChIKey is QSMCEOBFOYTWMB-SYCQMTRVSA-N. The full InChI is InChI=1S/C29H30F2N2O4/c1-19(32-17-26(35)23-11-13-25(34)28-24(23)12-14-27(36)33-28)15-20-7-9-22(10-8-20)37-18-29(30,31)16-21-5-3-2-4-6-21/h2-14,19,26,32,34-35H,15-18H2,1H3,(H,33,36)/t19?,26-/m0/s1.
What are the key properties of 5-[(1R)-2-[1-[4-(2,2-difluoro-3-phenylpropoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
5-[(1R)-2-[1-[4-(2,2-difluoro-3-phenylpropoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 508.57 g/mol, XLogP of 4.74, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-[1-[4-(2,2-difluoro-3-phenylpropoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 24880276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).