(1R,9S,12R)-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 99729910

IUPAC(1R,9S,12R)-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
SMILESCOc1ccc2c(c1)O[C@@]1(C)C[C@H]2[C@@H](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)/t15-,17-,19+/m1/s1
InChIKeyNNJPZLGYHWZYNP-SUMDDJOVSA-N
MW391.42 g/mol
LogP2.39
Rot. Bonds3

About (1R,9S,12R)-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

(1R,9S,12R)-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 99729910) has the molecular formula C19H18FNO5S and a molecular weight of 391.42 g/mol. Its IUPAC name is (1R,9S,12R)-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 Name(1R,9S,12R)-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 CID99729910
Molecular FormulaC19H18FNO5S
Molecular Weight391.42 g/mol
Exact Mass391.09
IUPAC Name(1R,9S,12R)-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
SMILESCOc1ccc2c(c1)O[C@@]1(C)C[C@H]2[C@@H](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)/t15-,17-,19+/m1/s1
InChIKeyNNJPZLGYHWZYNP-SUMDDJOVSA-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

Analyze (1R,9S,12R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,12R)-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 (1R,9S,12R)-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 99729910) is (1R,9S,12R)-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 (1R,9S,12R)-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 (1R,9S,12R)-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)O[C@@]1(C)C[C@H]2[C@@H](S(=O)(=O)c2ccc(F)cc2)C(=O)N1.
What is the InChIKey of (1R,9S,12R)-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-SUMDDJOVSA-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)/t15-,17-,19+/m1/s1.
What are the key properties of (1R,9S,12R)-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?
(1R,9S,12R)-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 (1R,9S,12R)-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 99729910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).