(1S)-4-(4-fluorophenyl)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid

C17H13FN2O4 — CID 69150328

IUPAC(1S)-4-(4-fluorophenyl)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
SMILESO=C(O)C1c2ccc(-c3ccc(F)cc3)cc2[C@H]2CN1C(=O)N2O
InChIInChI=1S/C17H13FN2O4/c18-11-4-1-9(2-5-11)10-3-6-12-13(7-10)14-8-19(15(12)16(21)22)17(23)20(14)24/h1-7,14-15,24H,8H2,(H,21,22)/t14-,15?/m1/s1
InChIKeyCPOKKMDGPZBSJN-GICMACPYSA-N
MW328.30 g/mol
LogP2.80
Rot. Bonds2

About (1S)-4-(4-fluorophenyl)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid

(1S)-4-(4-fluorophenyl)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid (PubChem CID 69150328) has the molecular formula C17H13FN2O4 and a molecular weight of 328.30 g/mol. Its IUPAC name is (1S)-4-(4-fluorophenyl)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid.

Molecular Properties

Compound Name(1S)-4-(4-fluorophenyl)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
PubChem CID69150328
Molecular FormulaC17H13FN2O4
Molecular Weight328.30 g/mol
Exact Mass328.09
IUPAC Name(1S)-4-(4-fluorophenyl)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
SMILESO=C(O)C1c2ccc(-c3ccc(F)cc3)cc2[C@H]2CN1C(=O)N2O
InChIInChI=1S/C17H13FN2O4/c18-11-4-1-9(2-5-11)10-3-6-12-13(7-10)14-8-19(15(12)16(21)22)17(23)20(14)24/h1-7,14-15,24H,8H2,(H,21,22)/t14-,15?/m1/s1
InChIKeyCPOKKMDGPZBSJN-GICMACPYSA-N
XLogP2.80
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-(4-fluorophenyl)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?
The IUPAC name of (1S)-4-(4-fluorophenyl)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid (CID 69150328) is (1S)-4-(4-fluorophenyl)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid.
What is the SMILES notation for (1S)-4-(4-fluorophenyl)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?
The canonical SMILES for (1S)-4-(4-fluorophenyl)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid is O=C(O)C1c2ccc(-c3ccc(F)cc3)cc2[C@H]2CN1C(=O)N2O.
What is the InChIKey of (1S)-4-(4-fluorophenyl)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?
The InChIKey is CPOKKMDGPZBSJN-GICMACPYSA-N. The full InChI is InChI=1S/C17H13FN2O4/c18-11-4-1-9(2-5-11)10-3-6-12-13(7-10)14-8-19(15(12)16(21)22)17(23)20(14)24/h1-7,14-15,24H,8H2,(H,21,22)/t14-,15?/m1/s1.
What are the key properties of (1S)-4-(4-fluorophenyl)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?
(1S)-4-(4-fluorophenyl)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid has a molecular weight of 328.30 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-(4-fluorophenyl)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid is sourced from PubChem (CID 69150328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).