4-(6-fluoro-2,3-dihydroindol-1-yl)-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile

C22H17FN4O4 — CID 89496197

IUPAC4-(6-fluoro-2,3-dihydroindol-1-yl)-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(OC3CCOC3)c([N+](=O)[O-])cc2c1N1CCc2ccc(F)cc21
InChIInChI=1S/C22H17FN4O4/c23-15-2-1-13-3-5-26(19(13)7-15)22-14(10-24)11-25-18-9-21(31-16-4-6-30-12-16)20(27(28)29)8-17(18)22/h1-2,7-9,11,16H,3-6,12H2
InChIKeyOWJHLKXIROGISE-UHFFFAOYSA-N
MW420.40 g/mol
LogP4.02
Rot. Bonds4

About 4-(6-fluoro-2,3-dihydroindol-1-yl)-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile

4-(6-fluoro-2,3-dihydroindol-1-yl)-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile (PubChem CID 89496197) has the molecular formula C22H17FN4O4 and a molecular weight of 420.40 g/mol. Its IUPAC name is 4-(6-fluoro-2,3-dihydroindol-1-yl)-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(6-fluoro-2,3-dihydroindol-1-yl)-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile
PubChem CID89496197
Molecular FormulaC22H17FN4O4
Molecular Weight420.40 g/mol
Exact Mass420.12
IUPAC Name4-(6-fluoro-2,3-dihydroindol-1-yl)-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(OC3CCOC3)c([N+](=O)[O-])cc2c1N1CCc2ccc(F)cc21
InChIInChI=1S/C22H17FN4O4/c23-15-2-1-13-3-5-26(19(13)7-15)22-14(10-24)11-25-18-9-21(31-16-4-6-30-12-16)20(27(28)29)8-17(18)22/h1-2,7-9,11,16H,3-6,12H2
InChIKeyOWJHLKXIROGISE-UHFFFAOYSA-N
XLogP4.02
TPSA101.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-2,3-dihydroindol-1-yl)-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile?
The IUPAC name of 4-(6-fluoro-2,3-dihydroindol-1-yl)-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile (CID 89496197) is 4-(6-fluoro-2,3-dihydroindol-1-yl)-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(6-fluoro-2,3-dihydroindol-1-yl)-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile?
The canonical SMILES for 4-(6-fluoro-2,3-dihydroindol-1-yl)-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile is N#Cc1cnc2cc(OC3CCOC3)c([N+](=O)[O-])cc2c1N1CCc2ccc(F)cc21.
What is the InChIKey of 4-(6-fluoro-2,3-dihydroindol-1-yl)-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile?
The InChIKey is OWJHLKXIROGISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O4/c23-15-2-1-13-3-5-26(19(13)7-15)22-14(10-24)11-25-18-9-21(31-16-4-6-30-12-16)20(27(28)29)8-17(18)22/h1-2,7-9,11,16H,3-6,12H2.
What are the key properties of 4-(6-fluoro-2,3-dihydroindol-1-yl)-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile?
4-(6-fluoro-2,3-dihydroindol-1-yl)-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile has a molecular weight of 420.40 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-2,3-dihydroindol-1-yl)-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile is sourced from PubChem (CID 89496197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).