7-[[(2S,5S)-5-fluoro-2-methoxy-4-phenoxy-6-(phenoxymethyl)oxan-3-yl]amino]chromen-2-one

C28H26FNO6 — CID 129099810

IUPAC7-[[(2S,5S)-5-fluoro-2-methoxy-4-phenoxy-6-(phenoxymethyl)oxan-3-yl]amino]chromen-2-one
SMILESCO[C@H]1OC(COc2ccccc2)[C@@H](F)C(Oc2ccccc2)C1Nc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C28H26FNO6/c1-32-28-26(30-19-14-12-18-13-15-24(31)35-22(18)16-19)27(34-21-10-6-3-7-11-21)25(29)23(36-28)17-33-20-8-4-2-5-9-20/h2-16,23,25-28,30H,17H2,1H3/t23?,25-,26?,27?,28+/m1/s1
InChIKeyZQWGQLZAHPLVOK-CRQUVIINSA-N
MW491.52 g/mol
LogP4.81
Rot. Bonds8

About 7-[[(2S,5S)-5-fluoro-2-methoxy-4-phenoxy-6-(phenoxymethyl)oxan-3-yl]amino]chromen-2-one

7-[[(2S,5S)-5-fluoro-2-methoxy-4-phenoxy-6-(phenoxymethyl)oxan-3-yl]amino]chromen-2-one (PubChem CID 129099810) has the molecular formula C28H26FNO6 and a molecular weight of 491.52 g/mol. Its IUPAC name is 7-[[(2S,5S)-5-fluoro-2-methoxy-4-phenoxy-6-(phenoxymethyl)oxan-3-yl]amino]chromen-2-one.

Molecular Properties

Compound Name7-[[(2S,5S)-5-fluoro-2-methoxy-4-phenoxy-6-(phenoxymethyl)oxan-3-yl]amino]chromen-2-one
PubChem CID129099810
Molecular FormulaC28H26FNO6
Molecular Weight491.52 g/mol
Exact Mass491.17
IUPAC Name7-[[(2S,5S)-5-fluoro-2-methoxy-4-phenoxy-6-(phenoxymethyl)oxan-3-yl]amino]chromen-2-one
SMILESCO[C@H]1OC(COc2ccccc2)[C@@H](F)C(Oc2ccccc2)C1Nc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C28H26FNO6/c1-32-28-26(30-19-14-12-18-13-15-24(31)35-22(18)16-19)27(34-21-10-6-3-7-11-21)25(29)23(36-28)17-33-20-8-4-2-5-9-20/h2-16,23,25-28,30H,17H2,1H3/t23?,25-,26?,27?,28+/m1/s1
InChIKeyZQWGQLZAHPLVOK-CRQUVIINSA-N
XLogP4.81
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[(2S,5S)-5-fluoro-2-methoxy-4-phenoxy-6-(phenoxymethyl)oxan-3-yl]amino]chromen-2-one?
The IUPAC name of 7-[[(2S,5S)-5-fluoro-2-methoxy-4-phenoxy-6-(phenoxymethyl)oxan-3-yl]amino]chromen-2-one (CID 129099810) is 7-[[(2S,5S)-5-fluoro-2-methoxy-4-phenoxy-6-(phenoxymethyl)oxan-3-yl]amino]chromen-2-one.
What is the SMILES notation for 7-[[(2S,5S)-5-fluoro-2-methoxy-4-phenoxy-6-(phenoxymethyl)oxan-3-yl]amino]chromen-2-one?
The canonical SMILES for 7-[[(2S,5S)-5-fluoro-2-methoxy-4-phenoxy-6-(phenoxymethyl)oxan-3-yl]amino]chromen-2-one is CO[C@H]1OC(COc2ccccc2)[C@@H](F)C(Oc2ccccc2)C1Nc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-[[(2S,5S)-5-fluoro-2-methoxy-4-phenoxy-6-(phenoxymethyl)oxan-3-yl]amino]chromen-2-one?
The InChIKey is ZQWGQLZAHPLVOK-CRQUVIINSA-N. The full InChI is InChI=1S/C28H26FNO6/c1-32-28-26(30-19-14-12-18-13-15-24(31)35-22(18)16-19)27(34-21-10-6-3-7-11-21)25(29)23(36-28)17-33-20-8-4-2-5-9-20/h2-16,23,25-28,30H,17H2,1H3/t23?,25-,26?,27?,28+/m1/s1.
What are the key properties of 7-[[(2S,5S)-5-fluoro-2-methoxy-4-phenoxy-6-(phenoxymethyl)oxan-3-yl]amino]chromen-2-one?
7-[[(2S,5S)-5-fluoro-2-methoxy-4-phenoxy-6-(phenoxymethyl)oxan-3-yl]amino]chromen-2-one has a molecular weight of 491.52 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S,5S)-5-fluoro-2-methoxy-4-phenoxy-6-(phenoxymethyl)oxan-3-yl]amino]chromen-2-one is sourced from PubChem (CID 129099810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).