6-fluoro-7-[7-[(E)-hydroxyiminomethyl]-1,3-benzodioxol-5-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid

C19H13FN2O7 — CID 134485453

IUPAC6-fluoro-7-[7-[(E)-hydroxyiminomethyl]-1,3-benzodioxol-5-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCOc1c(-c2cc(/C=N/O)c3c(c2)OCO3)c(F)cc2c(=O)c(C(=O)O)c[nH]c12
InChIInChI=1S/C19H13FN2O7/c1-27-18-14(8-2-9(5-22-26)17-13(3-8)28-7-29-17)12(20)4-10-15(18)21-6-11(16(10)23)19(24)25/h2-6,26H,7H2,1H3,(H,21,23)(H,24,25)/b22-5+
InChIKeyMONQVPNGZPAMFB-RREIPUBJSA-N
MW400.32 g/mol
LogP2.58
Rot. Bonds4

About 6-fluoro-7-[7-[(E)-hydroxyiminomethyl]-1,3-benzodioxol-5-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid

6-fluoro-7-[7-[(E)-hydroxyiminomethyl]-1,3-benzodioxol-5-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 134485453) has the molecular formula C19H13FN2O7 and a molecular weight of 400.32 g/mol. Its IUPAC name is 6-fluoro-7-[7-[(E)-hydroxyiminomethyl]-1,3-benzodioxol-5-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-7-[7-[(E)-hydroxyiminomethyl]-1,3-benzodioxol-5-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID134485453
Molecular FormulaC19H13FN2O7
Molecular Weight400.32 g/mol
Exact Mass400.07
IUPAC Name6-fluoro-7-[7-[(E)-hydroxyiminomethyl]-1,3-benzodioxol-5-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCOc1c(-c2cc(/C=N/O)c3c(c2)OCO3)c(F)cc2c(=O)c(C(=O)O)c[nH]c12
InChIInChI=1S/C19H13FN2O7/c1-27-18-14(8-2-9(5-22-26)17-13(3-8)28-7-29-17)12(20)4-10-15(18)21-6-11(16(10)23)19(24)25/h2-6,26H,7H2,1H3,(H,21,23)(H,24,25)/b22-5+
InChIKeyMONQVPNGZPAMFB-RREIPUBJSA-N
XLogP2.58
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-fluoro-7-[7-[(E)-hydroxyiminomethyl]-1,3-benzodioxol-5-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[7-[(E)-hydroxyiminomethyl]-1,3-benzodioxol-5-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-7-[7-[(E)-hydroxyiminomethyl]-1,3-benzodioxol-5-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid (CID 134485453) is 6-fluoro-7-[7-[(E)-hydroxyiminomethyl]-1,3-benzodioxol-5-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-7-[7-[(E)-hydroxyiminomethyl]-1,3-benzodioxol-5-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-7-[7-[(E)-hydroxyiminomethyl]-1,3-benzodioxol-5-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid is COc1c(-c2cc(/C=N/O)c3c(c2)OCO3)c(F)cc2c(=O)c(C(=O)O)c[nH]c12.
What is the InChIKey of 6-fluoro-7-[7-[(E)-hydroxyiminomethyl]-1,3-benzodioxol-5-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is MONQVPNGZPAMFB-RREIPUBJSA-N. The full InChI is InChI=1S/C19H13FN2O7/c1-27-18-14(8-2-9(5-22-26)17-13(3-8)28-7-29-17)12(20)4-10-15(18)21-6-11(16(10)23)19(24)25/h2-6,26H,7H2,1H3,(H,21,23)(H,24,25)/b22-5+.
What are the key properties of 6-fluoro-7-[7-[(E)-hydroxyiminomethyl]-1,3-benzodioxol-5-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid?
6-fluoro-7-[7-[(E)-hydroxyiminomethyl]-1,3-benzodioxol-5-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 400.32 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-[7-[(E)-hydroxyiminomethyl]-1,3-benzodioxol-5-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 134485453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).