14-bromo-6-(2-fluorophenyl)sulfanyl-7-hydroxyspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione

C26H19BrFNO4S — CID 59240940

IUPAC14-bromo-6-(2-fluorophenyl)sulfanyl-7-hydroxyspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione
SMILESO=c1oc2cc3n(c(=O)c2c(O)c1Sc1ccccc1F)-c1ccc(Br)cc1C31CCCCC1
InChIInChI=1S/C26H19BrFNO4S/c27-14-8-9-17-15(12-14)26(10-4-1-5-11-26)20-13-18-21(24(31)29(17)20)22(30)23(25(32)33-18)34-19-7-3-2-6-16(19)28/h2-3,6-9,12-13,30H,1,4-5,10-11H2
InChIKeyOMHZODMQEHIUNI-UHFFFAOYSA-N
MW540.41 g/mol
LogP6.27
Rot. Bonds2

About 14-bromo-6-(2-fluorophenyl)sulfanyl-7-hydroxyspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione

14-bromo-6-(2-fluorophenyl)sulfanyl-7-hydroxyspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione (PubChem CID 59240940) has the molecular formula C26H19BrFNO4S and a molecular weight of 540.41 g/mol. Its IUPAC name is 14-bromo-6-(2-fluorophenyl)sulfanyl-7-hydroxyspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione.

Molecular Properties

Compound Name14-bromo-6-(2-fluorophenyl)sulfanyl-7-hydroxyspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione
PubChem CID59240940
Molecular FormulaC26H19BrFNO4S
Molecular Weight540.41 g/mol
Exact Mass539.02
IUPAC Name14-bromo-6-(2-fluorophenyl)sulfanyl-7-hydroxyspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione
SMILESO=c1oc2cc3n(c(=O)c2c(O)c1Sc1ccccc1F)-c1ccc(Br)cc1C31CCCCC1
InChIInChI=1S/C26H19BrFNO4S/c27-14-8-9-17-15(12-14)26(10-4-1-5-11-26)20-13-18-21(24(31)29(17)20)22(30)23(25(32)33-18)34-19-7-3-2-6-16(19)28/h2-3,6-9,12-13,30H,1,4-5,10-11H2
InChIKeyOMHZODMQEHIUNI-UHFFFAOYSA-N
XLogP6.27
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.41
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 14-bromo-6-(2-fluorophenyl)sulfanyl-7-hydroxyspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 14-bromo-6-(2-fluorophenyl)sulfanyl-7-hydroxyspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione?
The IUPAC name of 14-bromo-6-(2-fluorophenyl)sulfanyl-7-hydroxyspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione (CID 59240940) is 14-bromo-6-(2-fluorophenyl)sulfanyl-7-hydroxyspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione.
What is the SMILES notation for 14-bromo-6-(2-fluorophenyl)sulfanyl-7-hydroxyspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione?
The canonical SMILES for 14-bromo-6-(2-fluorophenyl)sulfanyl-7-hydroxyspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione is O=c1oc2cc3n(c(=O)c2c(O)c1Sc1ccccc1F)-c1ccc(Br)cc1C31CCCCC1.
What is the InChIKey of 14-bromo-6-(2-fluorophenyl)sulfanyl-7-hydroxyspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione?
The InChIKey is OMHZODMQEHIUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrFNO4S/c27-14-8-9-17-15(12-14)26(10-4-1-5-11-26)20-13-18-21(24(31)29(17)20)22(30)23(25(32)33-18)34-19-7-3-2-6-16(19)28/h2-3,6-9,12-13,30H,1,4-5,10-11H2.
What are the key properties of 14-bromo-6-(2-fluorophenyl)sulfanyl-7-hydroxyspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione?
14-bromo-6-(2-fluorophenyl)sulfanyl-7-hydroxyspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione has a molecular weight of 540.41 g/mol, XLogP of 6.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-bromo-6-(2-fluorophenyl)sulfanyl-7-hydroxyspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione is sourced from PubChem (CID 59240940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).