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

C26H32F2N2O4 — CID 58036814

IUPAC5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-methoxy-1H-quinolin-2-one
SMILESCOc1ccc([C@@H](O)CNCCCCCCOCC(F)(F)c2ccccc2)c2ccc(=O)[nH]c12
InChIInChI=1S/C26H32F2N2O4/c1-33-23-13-11-20(21-12-14-24(32)30-25(21)23)22(31)17-29-15-7-2-3-8-16-34-18-26(27,28)19-9-5-4-6-10-19/h4-6,9-14,22,29,31H,2-3,7-8,15-18H2,1H3,(H,30,32)/t22-/m0/s1
InChIKeyBQUDDVYAVMJOGC-QFIPXVFZSA-N
MW474.55 g/mol
LogP4.53
Rot. Bonds14

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

5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-methoxy-1H-quinolin-2-one (PubChem CID 58036814) has the molecular formula C26H32F2N2O4 and a molecular weight of 474.55 g/mol. Its IUPAC name is 5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-methoxy-1H-quinolin-2-one
PubChem CID58036814
Molecular FormulaC26H32F2N2O4
Molecular Weight474.55 g/mol
Exact Mass474.23
IUPAC Name5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-methoxy-1H-quinolin-2-one
SMILESCOc1ccc([C@@H](O)CNCCCCCCOCC(F)(F)c2ccccc2)c2ccc(=O)[nH]c12
InChIInChI=1S/C26H32F2N2O4/c1-33-23-13-11-20(21-12-14-24(32)30-25(21)23)22(31)17-29-15-7-2-3-8-16-34-18-26(27,28)19-9-5-4-6-10-19/h4-6,9-14,22,29,31H,2-3,7-8,15-18H2,1H3,(H,30,32)/t22-/m0/s1
InChIKeyBQUDDVYAVMJOGC-QFIPXVFZSA-N
XLogP4.53
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.53
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-methoxy-1H-quinolin-2-one?
The IUPAC name of 5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-methoxy-1H-quinolin-2-one (CID 58036814) is 5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-methoxy-1H-quinolin-2-one?
The canonical SMILES for 5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-methoxy-1H-quinolin-2-one is COc1ccc([C@@H](O)CNCCCCCCOCC(F)(F)c2ccccc2)c2ccc(=O)[nH]c12.
What is the InChIKey of 5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-methoxy-1H-quinolin-2-one?
The InChIKey is BQUDDVYAVMJOGC-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H32F2N2O4/c1-33-23-13-11-20(21-12-14-24(32)30-25(21)23)22(31)17-29-15-7-2-3-8-16-34-18-26(27,28)19-9-5-4-6-10-19/h4-6,9-14,22,29,31H,2-3,7-8,15-18H2,1H3,(H,30,32)/t22-/m0/s1.
What are the key properties of 5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-methoxy-1H-quinolin-2-one?
5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-methoxy-1H-quinolin-2-one has a molecular weight of 474.55 g/mol, XLogP of 4.53, 14 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-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 58036814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).