7-[[(2R)-4-fluoro-3,6-dihydroxy-5-methoxyhexan-2-yl]amino]chromen-2-one

C16H20FNO5 — CID 129100386

IUPAC7-[[(2R)-4-fluoro-3,6-dihydroxy-5-methoxyhexan-2-yl]amino]chromen-2-one
SMILESCOC(CO)C(F)C(O)[C@@H](C)Nc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C16H20FNO5/c1-9(16(21)15(17)13(8-19)22-2)18-11-5-3-10-4-6-14(20)23-12(10)7-11/h3-7,9,13,15-16,18-19,21H,8H2,1-2H3/t9-,13?,15?,16?/m1/s1
InChIKeyPKOSPEZGINBWDS-NBJXOHOASA-N
MW325.34 g/mol
LogP1.30
Rot. Bonds7

About 7-[[(2R)-4-fluoro-3,6-dihydroxy-5-methoxyhexan-2-yl]amino]chromen-2-one

7-[[(2R)-4-fluoro-3,6-dihydroxy-5-methoxyhexan-2-yl]amino]chromen-2-one (PubChem CID 129100386) has the molecular formula C16H20FNO5 and a molecular weight of 325.34 g/mol. Its IUPAC name is 7-[[(2R)-4-fluoro-3,6-dihydroxy-5-methoxyhexan-2-yl]amino]chromen-2-one.

Molecular Properties

Compound Name7-[[(2R)-4-fluoro-3,6-dihydroxy-5-methoxyhexan-2-yl]amino]chromen-2-one
PubChem CID129100386
Molecular FormulaC16H20FNO5
Molecular Weight325.34 g/mol
Exact Mass325.13
IUPAC Name7-[[(2R)-4-fluoro-3,6-dihydroxy-5-methoxyhexan-2-yl]amino]chromen-2-one
SMILESCOC(CO)C(F)C(O)[C@@H](C)Nc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C16H20FNO5/c1-9(16(21)15(17)13(8-19)22-2)18-11-5-3-10-4-6-14(20)23-12(10)7-11/h3-7,9,13,15-16,18-19,21H,8H2,1-2H3/t9-,13?,15?,16?/m1/s1
InChIKeyPKOSPEZGINBWDS-NBJXOHOASA-N
XLogP1.30
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[[(2S,4R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]chromen-2-one
CID 118450168
7-(3-methylbut-2-enylamino)chromen-2-one
CID 11974506
7-(1-hydroperoxyethyl)chromen-2-one
CID 177070769
7-[[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]chromen-2-one
CID 118450127
4-ethynyl-7-[[(2R)-3,4,6-trihydroxy-5-methoxyhexan-2-yl]amino]-1H-quinolin-2-one
CID 129100328
7-[(E)-4-hydroxy-3-methylbut-1-enoxy]chromen-2-one
CID 14585500
(2S)-N-(4-ethylphenyl)-2-(2-oxochromen-7-yl)oxypropanamide
CID 7290663
7-[[(2R)-1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)chromen-2-one
CID 129100287
7-(2-hydroxyethyl)chromen-2-one
CID 59776471
7-[[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 147040543
(2S)-2-(2-oxochromen-7-yl)oxy-N-phenylpropanamide
CID 7564455
7-[2-hydroxyethyl(methyl)amino]chromen-2-one
CID 87789363

Frequently Asked Questions

What is the IUPAC name of 7-[[(2R)-4-fluoro-3,6-dihydroxy-5-methoxyhexan-2-yl]amino]chromen-2-one?
The IUPAC name of 7-[[(2R)-4-fluoro-3,6-dihydroxy-5-methoxyhexan-2-yl]amino]chromen-2-one (CID 129100386) is 7-[[(2R)-4-fluoro-3,6-dihydroxy-5-methoxyhexan-2-yl]amino]chromen-2-one.
What is the SMILES notation for 7-[[(2R)-4-fluoro-3,6-dihydroxy-5-methoxyhexan-2-yl]amino]chromen-2-one?
The canonical SMILES for 7-[[(2R)-4-fluoro-3,6-dihydroxy-5-methoxyhexan-2-yl]amino]chromen-2-one is COC(CO)C(F)C(O)[C@@H](C)Nc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-[[(2R)-4-fluoro-3,6-dihydroxy-5-methoxyhexan-2-yl]amino]chromen-2-one?
The InChIKey is PKOSPEZGINBWDS-NBJXOHOASA-N. The full InChI is InChI=1S/C16H20FNO5/c1-9(16(21)15(17)13(8-19)22-2)18-11-5-3-10-4-6-14(20)23-12(10)7-11/h3-7,9,13,15-16,18-19,21H,8H2,1-2H3/t9-,13?,15?,16?/m1/s1.
What are the key properties of 7-[[(2R)-4-fluoro-3,6-dihydroxy-5-methoxyhexan-2-yl]amino]chromen-2-one?
7-[[(2R)-4-fluoro-3,6-dihydroxy-5-methoxyhexan-2-yl]amino]chromen-2-one has a molecular weight of 325.34 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2R)-4-fluoro-3,6-dihydroxy-5-methoxyhexan-2-yl]amino]chromen-2-one is sourced from PubChem (CID 129100386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).