[(1S,2R,6S,7R)-4-(3-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-(2H-triazol-4-yl)methanone

C17H18FN5O3S — CID 135150570

IUPAC[(1S,2R,6S,7R)-4-(3-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1[C@@H]2CC[C@H]1[C@H]1CN(S(=O)(=O)c3cccc(F)c3)C[C@H]12
InChIInChI=1S/C17H18FN5O3S/c18-10-2-1-3-11(6-10)27(25,26)22-8-12-13(9-22)16-5-4-15(12)23(16)17(24)14-7-19-21-20-14/h1-3,6-7,12-13,15-16H,4-5,8-9H2,(H,19,20,21)/t12-,13+,15-,16+
InChIKeyNBDPZPPNRSPXOT-SDSIWUNFSA-N
MW391.43 g/mol
LogP0.87
Rot. Bonds3

About [(1S,2R,6S,7R)-4-(3-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-(2H-triazol-4-yl)methanone

[(1S,2R,6S,7R)-4-(3-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-(2H-triazol-4-yl)methanone (PubChem CID 135150570) has the molecular formula C17H18FN5O3S and a molecular weight of 391.43 g/mol. Its IUPAC name is [(1S,2R,6S,7R)-4-(3-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[(1S,2R,6S,7R)-4-(3-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-(2H-triazol-4-yl)methanone
PubChem CID135150570
Molecular FormulaC17H18FN5O3S
Molecular Weight391.43 g/mol
Exact Mass391.11
IUPAC Name[(1S,2R,6S,7R)-4-(3-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1[C@@H]2CC[C@H]1[C@H]1CN(S(=O)(=O)c3cccc(F)c3)C[C@H]12
InChIInChI=1S/C17H18FN5O3S/c18-10-2-1-3-11(6-10)27(25,26)22-8-12-13(9-22)16-5-4-15(12)23(16)17(24)14-7-19-21-20-14/h1-3,6-7,12-13,15-16H,4-5,8-9H2,(H,19,20,21)/t12-,13+,15-,16+
InChIKeyNBDPZPPNRSPXOT-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 [(1S,2R,6S,7R)-4-(3-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-(2H-triazol-4-yl)methanone?
The IUPAC name of [(1S,2R,6S,7R)-4-(3-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-(2H-triazol-4-yl)methanone (CID 135150570) is [(1S,2R,6S,7R)-4-(3-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-(2H-triazol-4-yl)methanone.
What is the SMILES notation for [(1S,2R,6S,7R)-4-(3-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [(1S,2R,6S,7R)-4-(3-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-(2H-triazol-4-yl)methanone is O=C(c1cn[nH]n1)N1[C@@H]2CC[C@H]1[C@H]1CN(S(=O)(=O)c3cccc(F)c3)C[C@H]12.
What is the InChIKey of [(1S,2R,6S,7R)-4-(3-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-(2H-triazol-4-yl)methanone?
The InChIKey is NBDPZPPNRSPXOT-SDSIWUNFSA-N. The full InChI is InChI=1S/C17H18FN5O3S/c18-10-2-1-3-11(6-10)27(25,26)22-8-12-13(9-22)16-5-4-15(12)23(16)17(24)14-7-19-21-20-14/h1-3,6-7,12-13,15-16H,4-5,8-9H2,(H,19,20,21)/t12-,13+,15-,16+.
What are the key properties of [(1S,2R,6S,7R)-4-(3-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-(2H-triazol-4-yl)methanone?
[(1S,2R,6S,7R)-4-(3-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-10-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 [(1S,2R,6S,7R)-4-(3-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 135150570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).