8-fluoro-5-(methoxymethyl)-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid

C19H14FN3O4 — CID 70108046

IUPAC8-fluoro-5-(methoxymethyl)-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid
SMILESCOCn1c2ccc(F)cc2c2c(C(=O)O)nn(-c3ccccc3)c(=O)c21
InChIInChI=1S/C19H14FN3O4/c1-27-10-22-14-8-7-11(20)9-13(14)15-16(19(25)26)21-23(18(24)17(15)22)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,25,26)
InChIKeyKJVIVJBORKKOPR-UHFFFAOYSA-N
MW367.34 g/mol
LogP2.78
Rot. Bonds4

About 8-fluoro-5-(methoxymethyl)-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid

8-fluoro-5-(methoxymethyl)-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid (PubChem CID 70108046) has the molecular formula C19H14FN3O4 and a molecular weight of 367.34 g/mol. Its IUPAC name is 8-fluoro-5-(methoxymethyl)-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-5-(methoxymethyl)-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid
PubChem CID70108046
Molecular FormulaC19H14FN3O4
Molecular Weight367.34 g/mol
Exact Mass367.10
IUPAC Name8-fluoro-5-(methoxymethyl)-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid
SMILESCOCn1c2ccc(F)cc2c2c(C(=O)O)nn(-c3ccccc3)c(=O)c21
InChIInChI=1S/C19H14FN3O4/c1-27-10-22-14-8-7-11(20)9-13(14)15-16(19(25)26)21-23(18(24)17(15)22)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,25,26)
InChIKeyKJVIVJBORKKOPR-UHFFFAOYSA-N
XLogP2.78
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-5-(methoxymethyl)-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid?
The IUPAC name of 8-fluoro-5-(methoxymethyl)-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid (CID 70108046) is 8-fluoro-5-(methoxymethyl)-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid.
What is the SMILES notation for 8-fluoro-5-(methoxymethyl)-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid?
The canonical SMILES for 8-fluoro-5-(methoxymethyl)-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid is COCn1c2ccc(F)cc2c2c(C(=O)O)nn(-c3ccccc3)c(=O)c21.
What is the InChIKey of 8-fluoro-5-(methoxymethyl)-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid?
The InChIKey is KJVIVJBORKKOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O4/c1-27-10-22-14-8-7-11(20)9-13(14)15-16(19(25)26)21-23(18(24)17(15)22)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,25,26).
What are the key properties of 8-fluoro-5-(methoxymethyl)-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid?
8-fluoro-5-(methoxymethyl)-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid has a molecular weight of 367.34 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-5-(methoxymethyl)-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid is sourced from PubChem (CID 70108046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).