5-cyclopropyl-8-fluoro-1-[2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one

C23H27FN2O5S — CID 70655738

IUPAC5-cyclopropyl-8-fluoro-1-[2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESCS(=O)(=O)c1ccc(OCC(O)CN2CCC(=O)N(C3CC3)Cc3cc(F)ccc32)cc1
InChIInChI=1S/C23H27FN2O5S/c1-32(29,30)21-7-5-20(6-8-21)31-15-19(27)14-25-11-10-23(28)26(18-3-4-18)13-16-12-17(24)2-9-22(16)25/h2,5-9,12,18-19,27H,3-4,10-11,13-15H2,1H3
InChIKeyPQAJSNLZFNFSIA-UHFFFAOYSA-N
MW462.54 g/mol
LogP2.37
Rot. Bonds7

About 5-cyclopropyl-8-fluoro-1-[2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one

5-cyclopropyl-8-fluoro-1-[2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one (PubChem CID 70655738) has the molecular formula C23H27FN2O5S and a molecular weight of 462.54 g/mol. Its IUPAC name is 5-cyclopropyl-8-fluoro-1-[2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one.

Molecular Properties

Compound Name5-cyclopropyl-8-fluoro-1-[2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one
PubChem CID70655738
Molecular FormulaC23H27FN2O5S
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC Name5-cyclopropyl-8-fluoro-1-[2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESCS(=O)(=O)c1ccc(OCC(O)CN2CCC(=O)N(C3CC3)Cc3cc(F)ccc32)cc1
InChIInChI=1S/C23H27FN2O5S/c1-32(29,30)21-7-5-20(6-8-21)31-15-19(27)14-25-11-10-23(28)26(18-3-4-18)13-16-12-17(24)2-9-22(16)25/h2,5-9,12,18-19,27H,3-4,10-11,13-15H2,1H3
InChIKeyPQAJSNLZFNFSIA-UHFFFAOYSA-N
XLogP2.37
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-8-fluoro-1-[2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The IUPAC name of 5-cyclopropyl-8-fluoro-1-[2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one (CID 70655738) is 5-cyclopropyl-8-fluoro-1-[2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one.
What is the SMILES notation for 5-cyclopropyl-8-fluoro-1-[2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The canonical SMILES for 5-cyclopropyl-8-fluoro-1-[2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one is CS(=O)(=O)c1ccc(OCC(O)CN2CCC(=O)N(C3CC3)Cc3cc(F)ccc32)cc1.
What is the InChIKey of 5-cyclopropyl-8-fluoro-1-[2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The InChIKey is PQAJSNLZFNFSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O5S/c1-32(29,30)21-7-5-20(6-8-21)31-15-19(27)14-25-11-10-23(28)26(18-3-4-18)13-16-12-17(24)2-9-22(16)25/h2,5-9,12,18-19,27H,3-4,10-11,13-15H2,1H3.
What are the key properties of 5-cyclopropyl-8-fluoro-1-[2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
5-cyclopropyl-8-fluoro-1-[2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one has a molecular weight of 462.54 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-8-fluoro-1-[2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one is sourced from PubChem (CID 70655738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).