5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one

C32H36F2N2O4 — CID 50993082

IUPAC5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
SMILESO=c1ccc2c([C@@H](O)CNCCCCCCOCC(F)(F)c3ccccc3)ccc(OCc3ccccc3)c2[nH]1
InChIInChI=1S/C32H36F2N2O4/c33-32(34,25-13-7-4-8-14-25)23-39-20-10-2-1-9-19-35-21-28(37)26-15-17-29(31-27(26)16-18-30(38)36-31)40-22-24-11-5-3-6-12-24/h3-8,11-18,28,35,37H,1-2,9-10,19-23H2,(H,36,38)/t28-/m0/s1
InChIKeyLOXBNJKPXYRPJL-NDEPHWFRSA-N
MW550.65 g/mol
LogP6.10
Rot. Bonds16

About 5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one

5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one (PubChem CID 50993082) has the molecular formula C32H36F2N2O4 and a molecular weight of 550.65 g/mol. Its IUPAC name is 5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
PubChem CID50993082
Molecular FormulaC32H36F2N2O4
Molecular Weight550.65 g/mol
Exact Mass550.26
IUPAC Name5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
SMILESO=c1ccc2c([C@@H](O)CNCCCCCCOCC(F)(F)c3ccccc3)ccc(OCc3ccccc3)c2[nH]1
InChIInChI=1S/C32H36F2N2O4/c33-32(34,25-13-7-4-8-14-25)23-39-20-10-2-1-9-19-35-21-28(37)26-15-17-29(31-27(26)16-18-30(38)36-31)40-22-24-11-5-3-6-12-24/h3-8,11-18,28,35,37H,1-2,9-10,19-23H2,(H,36,38)/t28-/m0/s1
InChIKeyLOXBNJKPXYRPJL-NDEPHWFRSA-N
XLogP6.10
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?
The IUPAC name of 5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one (CID 50993082) is 5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?
The canonical SMILES for 5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one is O=c1ccc2c([C@@H](O)CNCCCCCCOCC(F)(F)c3ccccc3)ccc(OCc3ccccc3)c2[nH]1.
What is the InChIKey of 5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?
The InChIKey is LOXBNJKPXYRPJL-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H36F2N2O4/c33-32(34,25-13-7-4-8-14-25)23-39-20-10-2-1-9-19-35-21-28(37)26-15-17-29(31-27(26)16-18-30(38)36-31)40-22-24-11-5-3-6-12-24/h3-8,11-18,28,35,37H,1-2,9-10,19-23H2,(H,36,38)/t28-/m0/s1.
What are the key properties of 5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?
5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one has a molecular weight of 550.65 g/mol, XLogP of 6.10, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one is sourced from PubChem (CID 50993082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).