(5S,6S)-3-[(3-benzyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

C26H30FN5O4S — CID 118267404

IUPAC(5S,6S)-3-[(3-benzyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCOC[C@H]1CN(Cc2cnnn2Cc2ccccc2)C(=O)C2CCC[C@@H]1N2S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C26H30FN5O4S/c1-36-18-20-16-30(17-22-14-28-29-31(22)15-19-7-3-2-4-8-19)26(33)25-12-6-11-24(20)32(25)37(34,35)23-10-5-9-21(27)13-23/h2-5,7-10,13-14,20,24-25H,6,11-12,15-18H2,1H3/t20-,24+,25?/m1/s1
InChIKeyZFTGIXBWZRLHIS-NNTPGIFBSA-N
MW527.62 g/mol
LogP2.68
Rot. Bonds8

About (5S,6S)-3-[(3-benzyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

(5S,6S)-3-[(3-benzyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 118267404) has the molecular formula C26H30FN5O4S and a molecular weight of 527.62 g/mol. Its IUPAC name is (5S,6S)-3-[(3-benzyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.

Molecular Properties

Compound Name(5S,6S)-3-[(3-benzyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
PubChem CID118267404
Molecular FormulaC26H30FN5O4S
Molecular Weight527.62 g/mol
Exact Mass527.20
IUPAC Name(5S,6S)-3-[(3-benzyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCOC[C@H]1CN(Cc2cnnn2Cc2ccccc2)C(=O)C2CCC[C@@H]1N2S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C26H30FN5O4S/c1-36-18-20-16-30(17-22-14-28-29-31(22)15-19-7-3-2-4-8-19)26(33)25-12-6-11-24(20)32(25)37(34,35)23-10-5-9-21(27)13-23/h2-5,7-10,13-14,20,24-25H,6,11-12,15-18H2,1H3/t20-,24+,25?/m1/s1
InChIKeyZFTGIXBWZRLHIS-NNTPGIFBSA-N
XLogP2.68
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5S,6S)-3-[(3-benzyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-3-[(3-benzyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The IUPAC name of (5S,6S)-3-[(3-benzyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (CID 118267404) is (5S,6S)-3-[(3-benzyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.
What is the SMILES notation for (5S,6S)-3-[(3-benzyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The canonical SMILES for (5S,6S)-3-[(3-benzyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is COC[C@H]1CN(Cc2cnnn2Cc2ccccc2)C(=O)C2CCC[C@@H]1N2S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of (5S,6S)-3-[(3-benzyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The InChIKey is ZFTGIXBWZRLHIS-NNTPGIFBSA-N. The full InChI is InChI=1S/C26H30FN5O4S/c1-36-18-20-16-30(17-22-14-28-29-31(22)15-19-7-3-2-4-8-19)26(33)25-12-6-11-24(20)32(25)37(34,35)23-10-5-9-21(27)13-23/h2-5,7-10,13-14,20,24-25H,6,11-12,15-18H2,1H3/t20-,24+,25?/m1/s1.
What are the key properties of (5S,6S)-3-[(3-benzyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
(5S,6S)-3-[(3-benzyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one has a molecular weight of 527.62 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-3-[(3-benzyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 118267404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).