7-[[(2S,4R,5S)-6-ethyl-5-fluoro-2-methoxy-4-methyloxan-3-yl]amino]chromen-2-one

C18H22FNO4 — CID 129088003

IUPAC7-[[(2S,4R,5S)-6-ethyl-5-fluoro-2-methoxy-4-methyloxan-3-yl]amino]chromen-2-one
SMILESCCC1O[C@H](OC)C(Nc2ccc3ccc(=O)oc3c2)[C@@H](C)[C@@H]1F
InChIInChI=1S/C18H22FNO4/c1-4-13-16(19)10(2)17(18(22-3)24-13)20-12-7-5-11-6-8-15(21)23-14(11)9-12/h5-10,13,16-18,20H,4H2,1-3H3/t10-,13?,16-,17?,18-/m0/s1
InChIKeyFLARDTHVNSAASH-ZCCVHCOPSA-N
MW335.38 g/mol
LogP3.33
Rot. Bonds4

About 7-[[(2S,4R,5S)-6-ethyl-5-fluoro-2-methoxy-4-methyloxan-3-yl]amino]chromen-2-one

7-[[(2S,4R,5S)-6-ethyl-5-fluoro-2-methoxy-4-methyloxan-3-yl]amino]chromen-2-one (PubChem CID 129088003) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is 7-[[(2S,4R,5S)-6-ethyl-5-fluoro-2-methoxy-4-methyloxan-3-yl]amino]chromen-2-one.

Molecular Properties

Compound Name7-[[(2S,4R,5S)-6-ethyl-5-fluoro-2-methoxy-4-methyloxan-3-yl]amino]chromen-2-one
PubChem CID129088003
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Name7-[[(2S,4R,5S)-6-ethyl-5-fluoro-2-methoxy-4-methyloxan-3-yl]amino]chromen-2-one
SMILESCCC1O[C@H](OC)C(Nc2ccc3ccc(=O)oc3c2)[C@@H](C)[C@@H]1F
InChIInChI=1S/C18H22FNO4/c1-4-13-16(19)10(2)17(18(22-3)24-13)20-12-7-5-11-6-8-15(21)23-14(11)9-12/h5-10,13,16-18,20H,4H2,1-3H3/t10-,13?,16-,17?,18-/m0/s1
InChIKeyFLARDTHVNSAASH-ZCCVHCOPSA-N
XLogP3.33
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,4R,5S)-6-ethyl-5-fluoro-2-methoxy-4-methyloxan-3-yl]amino]chromen-2-one?
The IUPAC name of 7-[[(2S,4R,5S)-6-ethyl-5-fluoro-2-methoxy-4-methyloxan-3-yl]amino]chromen-2-one (CID 129088003) is 7-[[(2S,4R,5S)-6-ethyl-5-fluoro-2-methoxy-4-methyloxan-3-yl]amino]chromen-2-one.
What is the SMILES notation for 7-[[(2S,4R,5S)-6-ethyl-5-fluoro-2-methoxy-4-methyloxan-3-yl]amino]chromen-2-one?
The canonical SMILES for 7-[[(2S,4R,5S)-6-ethyl-5-fluoro-2-methoxy-4-methyloxan-3-yl]amino]chromen-2-one is CCC1O[C@H](OC)C(Nc2ccc3ccc(=O)oc3c2)[C@@H](C)[C@@H]1F.
What is the InChIKey of 7-[[(2S,4R,5S)-6-ethyl-5-fluoro-2-methoxy-4-methyloxan-3-yl]amino]chromen-2-one?
The InChIKey is FLARDTHVNSAASH-ZCCVHCOPSA-N. The full InChI is InChI=1S/C18H22FNO4/c1-4-13-16(19)10(2)17(18(22-3)24-13)20-12-7-5-11-6-8-15(21)23-14(11)9-12/h5-10,13,16-18,20H,4H2,1-3H3/t10-,13?,16-,17?,18-/m0/s1.
What are the key properties of 7-[[(2S,4R,5S)-6-ethyl-5-fluoro-2-methoxy-4-methyloxan-3-yl]amino]chromen-2-one?
7-[[(2S,4R,5S)-6-ethyl-5-fluoro-2-methoxy-4-methyloxan-3-yl]amino]chromen-2-one has a molecular weight of 335.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S,4R,5S)-6-ethyl-5-fluoro-2-methoxy-4-methyloxan-3-yl]amino]chromen-2-one is sourced from PubChem (CID 129088003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).