12-(4-fluorophenyl)sulfonyl-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C19H18FNO5S — CID 23602598

IUPAC12-(4-fluorophenyl)sulfonyl-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1ccc2c(c1)OC1(C)CC2C(S(=O)(=O)c2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C19H18FNO5S/c1-19-10-15(14-8-5-12(25-2)9-16(14)26-19)17(18(22)21-19)27(23,24)13-6-3-11(20)4-7-13/h3-9,15,17H,10H2,1-2H3,(H,21,22)
InChIKeyNNJPZLGYHWZYNP-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.39
Rot. Bonds3

About 12-(4-fluorophenyl)sulfonyl-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

12-(4-fluorophenyl)sulfonyl-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 23602598) has the molecular formula C19H18FNO5S and a molecular weight of 391.42 g/mol. Its IUPAC name is 12-(4-fluorophenyl)sulfonyl-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name12-(4-fluorophenyl)sulfonyl-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID23602598
Molecular FormulaC19H18FNO5S
Molecular Weight391.42 g/mol
Exact Mass391.09
IUPAC Name12-(4-fluorophenyl)sulfonyl-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1ccc2c(c1)OC1(C)CC2C(S(=O)(=O)c2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C19H18FNO5S/c1-19-10-15(14-8-5-12(25-2)9-16(14)26-19)17(18(22)21-19)27(23,24)13-6-3-11(20)4-7-13/h3-9,15,17H,10H2,1-2H3,(H,21,22)
InChIKeyNNJPZLGYHWZYNP-UHFFFAOYSA-N
XLogP2.39
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-(4-fluorophenyl)sulfonyl-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 12-(4-fluorophenyl)sulfonyl-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 23602598) is 12-(4-fluorophenyl)sulfonyl-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 12-(4-fluorophenyl)sulfonyl-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 12-(4-fluorophenyl)sulfonyl-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is COc1ccc2c(c1)OC1(C)CC2C(S(=O)(=O)c2ccc(F)cc2)C(=O)N1.
What is the InChIKey of 12-(4-fluorophenyl)sulfonyl-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is NNJPZLGYHWZYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO5S/c1-19-10-15(14-8-5-12(25-2)9-16(14)26-19)17(18(22)21-19)27(23,24)13-6-3-11(20)4-7-13/h3-9,15,17H,10H2,1-2H3,(H,21,22).
What are the key properties of 12-(4-fluorophenyl)sulfonyl-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
12-(4-fluorophenyl)sulfonyl-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 391.42 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-fluorophenyl)sulfonyl-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 23602598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).