[(1R,2S,6R,7S)-10-(4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone

C17H18FN5O3S — CID 135150588

IUPAC[(1R,2S,6R,7S)-10-(4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H18FN5O3S/c18-10-1-3-11(4-2-10)27(25,26)23-15-5-6-16(23)13-9-22(8-12(13)15)17(24)14-7-19-21-20-14/h1-4,7,12-13,15-16H,5-6,8-9H2,(H,19,20,21)/t12-,13+,15-,16+
InChIKeyJAKOWTIMYKGNGT-SDSIWUNFSA-N
MW391.43 g/mol
LogP0.87
Rot. Bonds3

About [(1R,2S,6R,7S)-10-(4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone

[(1R,2S,6R,7S)-10-(4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone (PubChem CID 135150588) has the molecular formula C17H18FN5O3S and a molecular weight of 391.43 g/mol. Its IUPAC name is [(1R,2S,6R,7S)-10-(4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[(1R,2S,6R,7S)-10-(4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone
PubChem CID135150588
Molecular FormulaC17H18FN5O3S
Molecular Weight391.43 g/mol
Exact Mass391.11
IUPAC Name[(1R,2S,6R,7S)-10-(4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H18FN5O3S/c18-10-1-3-11(4-2-10)27(25,26)23-15-5-6-16(23)13-9-22(8-12(13)15)17(24)14-7-19-21-20-14/h1-4,7,12-13,15-16H,5-6,8-9H2,(H,19,20,21)/t12-,13+,15-,16+
InChIKeyJAKOWTIMYKGNGT-SDSIWUNFSA-N
XLogP0.87
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,7S)-10-(4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone?
The IUPAC name of [(1R,2S,6R,7S)-10-(4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone (CID 135150588) is [(1R,2S,6R,7S)-10-(4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone.
What is the SMILES notation for [(1R,2S,6R,7S)-10-(4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [(1R,2S,6R,7S)-10-(4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone is O=C(c1cn[nH]n1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [(1R,2S,6R,7S)-10-(4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone?
The InChIKey is JAKOWTIMYKGNGT-SDSIWUNFSA-N. The full InChI is InChI=1S/C17H18FN5O3S/c18-10-1-3-11(4-2-10)27(25,26)23-15-5-6-16(23)13-9-22(8-12(13)15)17(24)14-7-19-21-20-14/h1-4,7,12-13,15-16H,5-6,8-9H2,(H,19,20,21)/t12-,13+,15-,16+.
What are the key properties of [(1R,2S,6R,7S)-10-(4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone?
[(1R,2S,6R,7S)-10-(4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 391.43 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,7S)-10-(4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 135150588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).