11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C17H17FN2O3S — CID 2895842

IUPAC11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1CC1CC2CN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H17FN2O3S/c18-14-4-6-15(7-5-14)24(22,23)19-9-12-8-13(11-19)16-2-1-3-17(21)20(16)10-12/h1-7,12-13H,8-11H2
InChIKeyKYVBWCCOVZXRHI-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.80
Rot. Bonds2

About 11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 2895842) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is 11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID2895842
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1CC1CC2CN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H17FN2O3S/c18-14-4-6-15(7-5-14)24(22,23)19-9-12-8-13(11-19)16-2-1-3-17(21)20(16)10-12/h1-7,12-13H,8-11H2
InChIKeyKYVBWCCOVZXRHI-UHFFFAOYSA-N
XLogP1.80
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 2895842) is 11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1CC1CC2CN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is KYVBWCCOVZXRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c18-14-4-6-15(7-5-14)24(22,23)19-9-12-8-13(11-19)16-2-1-3-17(21)20(16)10-12/h1-7,12-13H,8-11H2.
What are the key properties of 11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 348.40 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 2895842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).