11-[(3-fluorophenyl)methoxyamino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-1(11),2(7),3,5-tetraene-9,10-dicarboxylic acid

C21H18FNO6 — CID 91409707

IUPAC11-[(3-fluorophenyl)methoxyamino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-1(11),2(7),3,5-tetraene-9,10-dicarboxylic acid
SMILESO=C(O)C1C2=C(NOCc3cccc(F)c3)CC(c3ccc(O)cc32)C1C(=O)O
InChIInChI=1S/C21H18FNO6/c22-11-3-1-2-10(6-11)9-29-23-16-8-15-13-5-4-12(24)7-14(13)17(16)19(21(27)28)18(15)20(25)26/h1-7,15,18-19,23-24H,8-9H2,(H,25,26)(H,27,28)
InChIKeyCWYGTBNDACMWIF-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.87
Rot. Bonds6

About 11-[(3-fluorophenyl)methoxyamino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-1(11),2(7),3,5-tetraene-9,10-dicarboxylic acid

11-[(3-fluorophenyl)methoxyamino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-1(11),2(7),3,5-tetraene-9,10-dicarboxylic acid (PubChem CID 91409707) has the molecular formula C21H18FNO6 and a molecular weight of 399.37 g/mol. Its IUPAC name is 11-[(3-fluorophenyl)methoxyamino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-1(11),2(7),3,5-tetraene-9,10-dicarboxylic acid.

Molecular Properties

Compound Name11-[(3-fluorophenyl)methoxyamino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-1(11),2(7),3,5-tetraene-9,10-dicarboxylic acid
PubChem CID91409707
Molecular FormulaC21H18FNO6
Molecular Weight399.37 g/mol
Exact Mass399.11
IUPAC Name11-[(3-fluorophenyl)methoxyamino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-1(11),2(7),3,5-tetraene-9,10-dicarboxylic acid
SMILESO=C(O)C1C2=C(NOCc3cccc(F)c3)CC(c3ccc(O)cc32)C1C(=O)O
InChIInChI=1S/C21H18FNO6/c22-11-3-1-2-10(6-11)9-29-23-16-8-15-13-5-4-12(24)7-14(13)17(16)19(21(27)28)18(15)20(25)26/h1-7,15,18-19,23-24H,8-9H2,(H,25,26)(H,27,28)
InChIKeyCWYGTBNDACMWIF-UHFFFAOYSA-N
XLogP2.87
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-[(3-fluorophenyl)methoxyamino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-1(11),2(7),3,5-tetraene-9,10-dicarboxylic acid?
The IUPAC name of 11-[(3-fluorophenyl)methoxyamino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-1(11),2(7),3,5-tetraene-9,10-dicarboxylic acid (CID 91409707) is 11-[(3-fluorophenyl)methoxyamino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-1(11),2(7),3,5-tetraene-9,10-dicarboxylic acid.
What is the SMILES notation for 11-[(3-fluorophenyl)methoxyamino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-1(11),2(7),3,5-tetraene-9,10-dicarboxylic acid?
The canonical SMILES for 11-[(3-fluorophenyl)methoxyamino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-1(11),2(7),3,5-tetraene-9,10-dicarboxylic acid is O=C(O)C1C2=C(NOCc3cccc(F)c3)CC(c3ccc(O)cc32)C1C(=O)O.
What is the InChIKey of 11-[(3-fluorophenyl)methoxyamino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-1(11),2(7),3,5-tetraene-9,10-dicarboxylic acid?
The InChIKey is CWYGTBNDACMWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO6/c22-11-3-1-2-10(6-11)9-29-23-16-8-15-13-5-4-12(24)7-14(13)17(16)19(21(27)28)18(15)20(25)26/h1-7,15,18-19,23-24H,8-9H2,(H,25,26)(H,27,28).
What are the key properties of 11-[(3-fluorophenyl)methoxyamino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-1(11),2(7),3,5-tetraene-9,10-dicarboxylic acid?
11-[(3-fluorophenyl)methoxyamino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-1(11),2(7),3,5-tetraene-9,10-dicarboxylic acid has a molecular weight of 399.37 g/mol, XLogP of 2.87, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(3-fluorophenyl)methoxyamino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-1(11),2(7),3,5-tetraene-9,10-dicarboxylic acid is sourced from PubChem (CID 91409707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).