2-fluoro-8-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-5,7-dihydroquinolino[3,2-d][1]benzazepin-6-one

C19H11FN4O2S — CID 139229904

IUPAC2-fluoro-8-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-5,7-dihydroquinolino[3,2-d][1]benzazepin-6-one
SMILESO=C1Cc2c(nc3ccccc3c2-c2n[nH]c(=S)o2)-c2cc(F)ccc2N1
InChIInChI=1S/C19H11FN4O2S/c20-9-5-6-14-11(7-9)17-12(8-15(25)21-14)16(18-23-24-19(27)26-18)10-3-1-2-4-13(10)22-17/h1-7H,8H2,(H,21,25)(H,24,27)
InChIKeyWDUUHRCNYNWKOI-UHFFFAOYSA-N
MW378.39 g/mol
LogP4.25
Rot. Bonds1

About 2-fluoro-8-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-5,7-dihydroquinolino[3,2-d][1]benzazepin-6-one

2-fluoro-8-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-5,7-dihydroquinolino[3,2-d][1]benzazepin-6-one (PubChem CID 139229904) has the molecular formula C19H11FN4O2S and a molecular weight of 378.39 g/mol. Its IUPAC name is 2-fluoro-8-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-5,7-dihydroquinolino[3,2-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-fluoro-8-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-5,7-dihydroquinolino[3,2-d][1]benzazepin-6-one
PubChem CID139229904
Molecular FormulaC19H11FN4O2S
Molecular Weight378.39 g/mol
Exact Mass378.06
IUPAC Name2-fluoro-8-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-5,7-dihydroquinolino[3,2-d][1]benzazepin-6-one
SMILESO=C1Cc2c(nc3ccccc3c2-c2n[nH]c(=S)o2)-c2cc(F)ccc2N1
InChIInChI=1S/C19H11FN4O2S/c20-9-5-6-14-11(7-9)17-12(8-15(25)21-14)16(18-23-24-19(27)26-18)10-3-1-2-4-13(10)22-17/h1-7H,8H2,(H,21,25)(H,24,27)
InChIKeyWDUUHRCNYNWKOI-UHFFFAOYSA-N
XLogP4.25
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-8-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-5,7-dihydroquinolino[3,2-d][1]benzazepin-6-one?
The IUPAC name of 2-fluoro-8-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-5,7-dihydroquinolino[3,2-d][1]benzazepin-6-one (CID 139229904) is 2-fluoro-8-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-5,7-dihydroquinolino[3,2-d][1]benzazepin-6-one.
What is the SMILES notation for 2-fluoro-8-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-5,7-dihydroquinolino[3,2-d][1]benzazepin-6-one?
The canonical SMILES for 2-fluoro-8-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-5,7-dihydroquinolino[3,2-d][1]benzazepin-6-one is O=C1Cc2c(nc3ccccc3c2-c2n[nH]c(=S)o2)-c2cc(F)ccc2N1.
What is the InChIKey of 2-fluoro-8-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-5,7-dihydroquinolino[3,2-d][1]benzazepin-6-one?
The InChIKey is WDUUHRCNYNWKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11FN4O2S/c20-9-5-6-14-11(7-9)17-12(8-15(25)21-14)16(18-23-24-19(27)26-18)10-3-1-2-4-13(10)22-17/h1-7H,8H2,(H,21,25)(H,24,27).
What are the key properties of 2-fluoro-8-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-5,7-dihydroquinolino[3,2-d][1]benzazepin-6-one?
2-fluoro-8-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-5,7-dihydroquinolino[3,2-d][1]benzazepin-6-one has a molecular weight of 378.39 g/mol, XLogP of 4.25, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-8-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-5,7-dihydroquinolino[3,2-d][1]benzazepin-6-one is sourced from PubChem (CID 139229904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).