3-(2-fluorophenyl)sulfinyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-amine

C16H13FN2O2S — CID 142903057

IUPAC3-(2-fluorophenyl)sulfinyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-amine
SMILESNC1COc2cccc3c(S(=O)c4ccccc4F)cn1c23
InChIInChI=1S/C16H13FN2O2S/c17-11-5-1-2-7-13(11)22(20)14-8-19-15(18)9-21-12-6-3-4-10(14)16(12)19/h1-8,15H,9,18H2
InChIKeyOKKLPFJSJJKRJF-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.80
Rot. Bonds2

About 3-(2-fluorophenyl)sulfinyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-amine

3-(2-fluorophenyl)sulfinyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-amine (PubChem CID 142903057) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-(2-fluorophenyl)sulfinyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-amine.

Molecular Properties

Compound Name3-(2-fluorophenyl)sulfinyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-amine
PubChem CID142903057
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC Name3-(2-fluorophenyl)sulfinyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-amine
SMILESNC1COc2cccc3c(S(=O)c4ccccc4F)cn1c23
InChIInChI=1S/C16H13FN2O2S/c17-11-5-1-2-7-13(11)22(20)14-8-19-15(18)9-21-12-6-3-4-10(14)16(12)19/h1-8,15H,9,18H2
InChIKeyOKKLPFJSJJKRJF-UHFFFAOYSA-N
XLogP2.80
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)sulfinyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-amine?
The IUPAC name of 3-(2-fluorophenyl)sulfinyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-amine (CID 142903057) is 3-(2-fluorophenyl)sulfinyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-amine.
What is the SMILES notation for 3-(2-fluorophenyl)sulfinyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-amine?
The canonical SMILES for 3-(2-fluorophenyl)sulfinyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-amine is NC1COc2cccc3c(S(=O)c4ccccc4F)cn1c23.
What is the InChIKey of 3-(2-fluorophenyl)sulfinyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-amine?
The InChIKey is OKKLPFJSJJKRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c17-11-5-1-2-7-13(11)22(20)14-8-19-15(18)9-21-12-6-3-4-10(14)16(12)19/h1-8,15H,9,18H2.
What are the key properties of 3-(2-fluorophenyl)sulfinyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-amine?
3-(2-fluorophenyl)sulfinyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-amine has a molecular weight of 316.36 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)sulfinyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-amine is sourced from PubChem (CID 142903057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).