(1S,5S,6R)-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

C19H24FN5O4S — CID 118257774

IUPAC(1S,5S,6R)-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCOC[C@H]1CN(Cc2cn[nH]n2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C19H24FN5O4S/c1-29-12-13-10-24(11-15-9-21-23-22-15)19(26)18-7-3-6-17(13)25(18)30(27,28)16-5-2-4-14(20)8-16/h2,4-5,8-9,13,17-18H,3,6-7,10-12H2,1H3,(H,21,22,23)/t13-,17-,18+/m1/s1
InChIKeyKWIAJUSUOIVVQQ-XWIAVFTESA-N
MW437.50 g/mol
LogP1.16
Rot. Bonds6

About (1S,5S,6R)-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

(1S,5S,6R)-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 118257774) has the molecular formula C19H24FN5O4S and a molecular weight of 437.50 g/mol. Its IUPAC name is (1S,5S,6R)-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.

Molecular Properties

Compound Name(1S,5S,6R)-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
PubChem CID118257774
Molecular FormulaC19H24FN5O4S
Molecular Weight437.50 g/mol
Exact Mass437.15
IUPAC Name(1S,5S,6R)-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCOC[C@H]1CN(Cc2cn[nH]n2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C19H24FN5O4S/c1-29-12-13-10-24(11-15-9-21-23-22-15)19(26)18-7-3-6-17(13)25(18)30(27,28)16-5-2-4-14(20)8-16/h2,4-5,8-9,13,17-18H,3,6-7,10-12H2,1H3,(H,21,22,23)/t13-,17-,18+/m1/s1
InChIKeyKWIAJUSUOIVVQQ-XWIAVFTESA-N
XLogP1.16
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,5S,6R)-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The IUPAC name of (1S,5S,6R)-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (CID 118257774) is (1S,5S,6R)-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.
What is the SMILES notation for (1S,5S,6R)-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The canonical SMILES for (1S,5S,6R)-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is COC[C@H]1CN(Cc2cn[nH]n2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of (1S,5S,6R)-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The InChIKey is KWIAJUSUOIVVQQ-XWIAVFTESA-N. The full InChI is InChI=1S/C19H24FN5O4S/c1-29-12-13-10-24(11-15-9-21-23-22-15)19(26)18-7-3-6-17(13)25(18)30(27,28)16-5-2-4-14(20)8-16/h2,4-5,8-9,13,17-18H,3,6-7,10-12H2,1H3,(H,21,22,23)/t13-,17-,18+/m1/s1.
What are the key properties of (1S,5S,6R)-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
(1S,5S,6R)-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one has a molecular weight of 437.50 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 118257774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).