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

C26H28FN5O5S — CID 118267660

IUPAC(5S,6S)-3-[(3-benzoyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCOC[C@H]1CN(Cc2cnnn2C(=O)c2ccccc2)C(=O)C2CCC[C@@H]1N2S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C26H28FN5O5S/c1-37-17-19-15-30(16-21-14-28-29-31(21)25(33)18-7-3-2-4-8-18)26(34)24-12-6-11-23(19)32(24)38(35,36)22-10-5-9-20(27)13-22/h2-5,7-10,13-14,19,23-24H,6,11-12,15-17H2,1H3/t19-,23+,24?/m1/s1
InChIKeyQBNXWYNMPVTXIG-DHFLCVKNSA-N
MW541.61 g/mol
LogP2.32
Rot. Bonds7

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

(5S,6S)-3-[(3-benzoyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 118267660) has the molecular formula C26H28FN5O5S and a molecular weight of 541.61 g/mol. Its IUPAC name is (5S,6S)-3-[(3-benzoyltriazol-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-benzoyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
PubChem CID118267660
Molecular FormulaC26H28FN5O5S
Molecular Weight541.61 g/mol
Exact Mass541.18
IUPAC Name(5S,6S)-3-[(3-benzoyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCOC[C@H]1CN(Cc2cnnn2C(=O)c2ccccc2)C(=O)C2CCC[C@@H]1N2S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C26H28FN5O5S/c1-37-17-19-15-30(16-21-14-28-29-31(21)25(33)18-7-3-2-4-8-18)26(34)24-12-6-11-23(19)32(24)38(35,36)22-10-5-9-20(27)13-22/h2-5,7-10,13-14,19,23-24H,6,11-12,15-17H2,1H3/t19-,23+,24?/m1/s1
InChIKeyQBNXWYNMPVTXIG-DHFLCVKNSA-N
XLogP2.32
TPSA114.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5S,6S)-3-[(3-benzoyltriazol-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-benzoyltriazol-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-benzoyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (CID 118267660) is (5S,6S)-3-[(3-benzoyltriazol-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-benzoyltriazol-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-benzoyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is COC[C@H]1CN(Cc2cnnn2C(=O)c2ccccc2)C(=O)C2CCC[C@@H]1N2S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of (5S,6S)-3-[(3-benzoyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The InChIKey is QBNXWYNMPVTXIG-DHFLCVKNSA-N. The full InChI is InChI=1S/C26H28FN5O5S/c1-37-17-19-15-30(16-21-14-28-29-31(21)25(33)18-7-3-2-4-8-18)26(34)24-12-6-11-23(19)32(24)38(35,36)22-10-5-9-20(27)13-22/h2-5,7-10,13-14,19,23-24H,6,11-12,15-17H2,1H3/t19-,23+,24?/m1/s1.
What are the key properties of (5S,6S)-3-[(3-benzoyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
(5S,6S)-3-[(3-benzoyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one has a molecular weight of 541.61 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-3-[(3-benzoyltriazol-4-yl)methyl]-10-(3-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 118267660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).