7-fluoro-3-methoxy-1-phenylbenzo[g]indazole-4,5-dione

C18H11FN2O3 — CID 155354603

IUPAC7-fluoro-3-methoxy-1-phenylbenzo[g]indazole-4,5-dione
SMILESCOc1nn(-c2ccccc2)c2c1C(=O)C(=O)c1cc(F)ccc1-2
InChIInChI=1S/C18H11FN2O3/c1-24-18-14-15(21(20-18)11-5-3-2-4-6-11)12-8-7-10(19)9-13(12)16(22)17(14)23/h2-9H,1H3
InChIKeyTXSHEIUKBAZYCF-UHFFFAOYSA-N
MW322.30 g/mol
LogP3.07
Rot. Bonds2

About 7-fluoro-3-methoxy-1-phenylbenzo[g]indazole-4,5-dione

7-fluoro-3-methoxy-1-phenylbenzo[g]indazole-4,5-dione (PubChem CID 155354603) has the molecular formula C18H11FN2O3 and a molecular weight of 322.30 g/mol. Its IUPAC name is 7-fluoro-3-methoxy-1-phenylbenzo[g]indazole-4,5-dione.

Molecular Properties

Compound Name7-fluoro-3-methoxy-1-phenylbenzo[g]indazole-4,5-dione
PubChem CID155354603
Molecular FormulaC18H11FN2O3
Molecular Weight322.30 g/mol
Exact Mass322.08
IUPAC Name7-fluoro-3-methoxy-1-phenylbenzo[g]indazole-4,5-dione
SMILESCOc1nn(-c2ccccc2)c2c1C(=O)C(=O)c1cc(F)ccc1-2
InChIInChI=1S/C18H11FN2O3/c1-24-18-14-15(21(20-18)11-5-3-2-4-6-11)12-8-7-10(19)9-13(12)16(22)17(14)23/h2-9H,1H3
InChIKeyTXSHEIUKBAZYCF-UHFFFAOYSA-N
XLogP3.07
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-methoxy-1-phenylbenzo[g]indazole-4,5-dione?
The IUPAC name of 7-fluoro-3-methoxy-1-phenylbenzo[g]indazole-4,5-dione (CID 155354603) is 7-fluoro-3-methoxy-1-phenylbenzo[g]indazole-4,5-dione.
What is the SMILES notation for 7-fluoro-3-methoxy-1-phenylbenzo[g]indazole-4,5-dione?
The canonical SMILES for 7-fluoro-3-methoxy-1-phenylbenzo[g]indazole-4,5-dione is COc1nn(-c2ccccc2)c2c1C(=O)C(=O)c1cc(F)ccc1-2.
What is the InChIKey of 7-fluoro-3-methoxy-1-phenylbenzo[g]indazole-4,5-dione?
The InChIKey is TXSHEIUKBAZYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN2O3/c1-24-18-14-15(21(20-18)11-5-3-2-4-6-11)12-8-7-10(19)9-13(12)16(22)17(14)23/h2-9H,1H3.
What are the key properties of 7-fluoro-3-methoxy-1-phenylbenzo[g]indazole-4,5-dione?
7-fluoro-3-methoxy-1-phenylbenzo[g]indazole-4,5-dione has a molecular weight of 322.30 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-methoxy-1-phenylbenzo[g]indazole-4,5-dione is sourced from PubChem (CID 155354603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).