4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile

C20H14FN3O3S — CID 175995954

IUPAC4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
SMILESN#Cc1ccc(-c2cncc3c2OCCN3S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H14FN3O3S/c21-16-5-7-17(8-6-16)28(25,26)24-9-10-27-20-18(12-23-13-19(20)24)15-3-1-14(11-22)2-4-15/h1-8,12-13H,9-10H2
InChIKeyBVEHSZFRTZLANK-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.35
Rot. Bonds3

About 4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile

4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile (PubChem CID 175995954) has the molecular formula C20H14FN3O3S and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
PubChem CID175995954
Molecular FormulaC20H14FN3O3S
Molecular Weight395.42 g/mol
Exact Mass395.07
IUPAC Name4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
SMILESN#Cc1ccc(-c2cncc3c2OCCN3S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H14FN3O3S/c21-16-5-7-17(8-6-16)28(25,26)24-9-10-27-20-18(12-23-13-19(20)24)15-3-1-14(11-22)2-4-15/h1-8,12-13H,9-10H2
InChIKeyBVEHSZFRTZLANK-UHFFFAOYSA-N
XLogP3.35
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile?
The IUPAC name of 4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile (CID 175995954) is 4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile?
The canonical SMILES for 4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile is N#Cc1ccc(-c2cncc3c2OCCN3S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile?
The InChIKey is BVEHSZFRTZLANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O3S/c21-16-5-7-17(8-6-16)28(25,26)24-9-10-27-20-18(12-23-13-19(20)24)15-3-1-14(11-22)2-4-15/h1-8,12-13H,9-10H2.
What are the key properties of 4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile?
4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile has a molecular weight of 395.42 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile is sourced from PubChem (CID 175995954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).