(1R)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one

C23H18FN3O4S — CID 91536853

IUPAC(1R)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
SMILESO=c1n(-c2cccc3ccccc23)c(O)c2n1[C@@H]1CC2N(S(=O)(=O)c2ccccc2F)C1
InChIInChI=1S/C23H18FN3O4S/c24-17-9-3-4-11-20(17)32(30,31)25-13-15-12-19(25)21-22(28)27(23(29)26(15)21)18-10-5-7-14-6-1-2-8-16(14)18/h1-11,15,19,28H,12-13H2/t15-,19?/m1/s1
InChIKeyBIEFCSLFUNNAMB-NYRJJRHWSA-N
MW451.48 g/mol
LogP3.33
Rot. Bonds3

About (1R)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one

(1R)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one (PubChem CID 91536853) has the molecular formula C23H18FN3O4S and a molecular weight of 451.48 g/mol. Its IUPAC name is (1R)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one.

Molecular Properties

Compound Name(1R)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
PubChem CID91536853
Molecular FormulaC23H18FN3O4S
Molecular Weight451.48 g/mol
Exact Mass451.10
IUPAC Name(1R)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
SMILESO=c1n(-c2cccc3ccccc23)c(O)c2n1[C@@H]1CC2N(S(=O)(=O)c2ccccc2F)C1
InChIInChI=1S/C23H18FN3O4S/c24-17-9-3-4-11-20(17)32(30,31)25-13-15-12-19(25)21-22(28)27(23(29)26(15)21)18-10-5-7-14-6-1-2-8-16(14)18/h1-11,15,19,28H,12-13H2/t15-,19?/m1/s1
InChIKeyBIEFCSLFUNNAMB-NYRJJRHWSA-N
XLogP3.33
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The IUPAC name of (1R)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one (CID 91536853) is (1R)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one.
What is the SMILES notation for (1R)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The canonical SMILES for (1R)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one is O=c1n(-c2cccc3ccccc23)c(O)c2n1[C@@H]1CC2N(S(=O)(=O)c2ccccc2F)C1.
What is the InChIKey of (1R)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The InChIKey is BIEFCSLFUNNAMB-NYRJJRHWSA-N. The full InChI is InChI=1S/C23H18FN3O4S/c24-17-9-3-4-11-20(17)32(30,31)25-13-15-12-19(25)21-22(28)27(23(29)26(15)21)18-10-5-7-14-6-1-2-8-16(14)18/h1-11,15,19,28H,12-13H2/t15-,19?/m1/s1.
What are the key properties of (1R)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
(1R)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one has a molecular weight of 451.48 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one is sourced from PubChem (CID 91536853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).