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

C27H34F2N2O4 — CID 58036812

IUPAC5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-methoxyethyl]-8-methoxy-1H-quinolin-2-one
SMILESCOc1ccc([C@H](CNCCCCCCOCC(F)(F)c2ccccc2)OC)c2ccc(=O)[nH]c12
InChIInChI=1S/C27H34F2N2O4/c1-33-23-14-12-21(22-13-15-25(32)31-26(22)23)24(34-2)18-30-16-8-3-4-9-17-35-19-27(28,29)20-10-6-5-7-11-20/h5-7,10-15,24,30H,3-4,8-9,16-19H2,1-2H3,(H,31,32)/t24-/m0/s1
InChIKeyKSRVRMADLFJWIG-DEOSSOPVSA-N
MW488.58 g/mol
LogP5.18
Rot. Bonds15

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

5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-methoxyethyl]-8-methoxy-1H-quinolin-2-one (PubChem CID 58036812) has the molecular formula C27H34F2N2O4 and a molecular weight of 488.58 g/mol. Its IUPAC name is 5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-methoxyethyl]-8-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-methoxyethyl]-8-methoxy-1H-quinolin-2-one
PubChem CID58036812
Molecular FormulaC27H34F2N2O4
Molecular Weight488.58 g/mol
Exact Mass488.25
IUPAC Name5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-methoxyethyl]-8-methoxy-1H-quinolin-2-one
SMILESCOc1ccc([C@H](CNCCCCCCOCC(F)(F)c2ccccc2)OC)c2ccc(=O)[nH]c12
InChIInChI=1S/C27H34F2N2O4/c1-33-23-14-12-21(22-13-15-25(32)31-26(22)23)24(34-2)18-30-16-8-3-4-9-17-35-19-27(28,29)20-10-6-5-7-11-20/h5-7,10-15,24,30H,3-4,8-9,16-19H2,1-2H3,(H,31,32)/t24-/m0/s1
InChIKeyKSRVRMADLFJWIG-DEOSSOPVSA-N
XLogP5.18
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.18
H-Bond Donors ≤ 52
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-methoxyethyl]-8-methoxy-1H-quinolin-2-one?
The IUPAC name of 5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-methoxyethyl]-8-methoxy-1H-quinolin-2-one (CID 58036812) is 5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-methoxyethyl]-8-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-methoxyethyl]-8-methoxy-1H-quinolin-2-one?
The canonical SMILES for 5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-methoxyethyl]-8-methoxy-1H-quinolin-2-one is COc1ccc([C@H](CNCCCCCCOCC(F)(F)c2ccccc2)OC)c2ccc(=O)[nH]c12.
What is the InChIKey of 5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-methoxyethyl]-8-methoxy-1H-quinolin-2-one?
The InChIKey is KSRVRMADLFJWIG-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34F2N2O4/c1-33-23-14-12-21(22-13-15-25(32)31-26(22)23)24(34-2)18-30-16-8-3-4-9-17-35-19-27(28,29)20-10-6-5-7-11-20/h5-7,10-15,24,30H,3-4,8-9,16-19H2,1-2H3,(H,31,32)/t24-/m0/s1.
What are the key properties of 5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-methoxyethyl]-8-methoxy-1H-quinolin-2-one?
5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-methoxyethyl]-8-methoxy-1H-quinolin-2-one has a molecular weight of 488.58 g/mol, XLogP of 5.18, 15 rotatable bonds, 2 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-methoxyethyl]-8-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 58036812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).