4-[(18E)-8-methyl-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,13,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,18,20,22-decaen-21-yl]morpholine

C26H28F3N7O3S — CID 134153003

IUPAC4-[(18E)-8-methyl-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,13,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,18,20,22-decaen-21-yl]morpholine
SMILESCN1Cc2ccncc2N(S(C)(=O)=O)C/C=C\c2cc(ccc2N2CCOCC2)Nc2ncc(C(F)(F)F)c1n2
InChIInChI=1S/C26H28F3N7O3S/c1-34-17-19-7-8-30-16-23(19)36(40(2,37)38)9-3-4-18-14-20(5-6-22(18)35-10-12-39-13-11-35)32-25-31-15-21(24(34)33-25)26(27,28)29/h3-8,14-16H,9-13,17H2,1-2H3,(H,31,32,33)/b4-3-
InChIKeySQSRYKIYYZPXLV-ARJAWSKDSA-N
MW575.62 g/mol
LogP3.90
Rot. Bonds2

About 4-[(18E)-8-methyl-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,13,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,18,20,22-decaen-21-yl]morpholine

4-[(18E)-8-methyl-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,13,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,18,20,22-decaen-21-yl]morpholine (PubChem CID 134153003) has the molecular formula C26H28F3N7O3S and a molecular weight of 575.62 g/mol. Its IUPAC name is 4-[(18E)-8-methyl-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,13,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,18,20,22-decaen-21-yl]morpholine.

Molecular Properties

Compound Name4-[(18E)-8-methyl-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,13,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,18,20,22-decaen-21-yl]morpholine
PubChem CID134153003
Molecular FormulaC26H28F3N7O3S
Molecular Weight575.62 g/mol
Exact Mass575.19
IUPAC Name4-[(18E)-8-methyl-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,13,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,18,20,22-decaen-21-yl]morpholine
SMILESCN1Cc2ccncc2N(S(C)(=O)=O)C/C=C\c2cc(ccc2N2CCOCC2)Nc2ncc(C(F)(F)F)c1n2
InChIInChI=1S/C26H28F3N7O3S/c1-34-17-19-7-8-30-16-23(19)36(40(2,37)38)9-3-4-18-14-20(5-6-22(18)35-10-12-39-13-11-35)32-25-31-15-21(24(34)33-25)26(27,28)29/h3-8,14-16H,9-13,17H2,1-2H3,(H,31,32,33)/b4-3-
InChIKeySQSRYKIYYZPXLV-ARJAWSKDSA-N
XLogP3.90
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.62
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-[(18E)-8-methyl-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,13,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,18,20,22-decaen-21-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(18E)-8-methyl-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,13,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,18,20,22-decaen-21-yl]morpholine?
The IUPAC name of 4-[(18E)-8-methyl-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,13,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,18,20,22-decaen-21-yl]morpholine (CID 134153003) is 4-[(18E)-8-methyl-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,13,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,18,20,22-decaen-21-yl]morpholine.
What is the SMILES notation for 4-[(18E)-8-methyl-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,13,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,18,20,22-decaen-21-yl]morpholine?
The canonical SMILES for 4-[(18E)-8-methyl-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,13,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,18,20,22-decaen-21-yl]morpholine is CN1Cc2ccncc2N(S(C)(=O)=O)C/C=C\c2cc(ccc2N2CCOCC2)Nc2ncc(C(F)(F)F)c1n2.
What is the InChIKey of 4-[(18E)-8-methyl-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,13,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,18,20,22-decaen-21-yl]morpholine?
The InChIKey is SQSRYKIYYZPXLV-ARJAWSKDSA-N. The full InChI is InChI=1S/C26H28F3N7O3S/c1-34-17-19-7-8-30-16-23(19)36(40(2,37)38)9-3-4-18-14-20(5-6-22(18)35-10-12-39-13-11-35)32-25-31-15-21(24(34)33-25)26(27,28)29/h3-8,14-16H,9-13,17H2,1-2H3,(H,31,32,33)/b4-3-.
What are the key properties of 4-[(18E)-8-methyl-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,13,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,18,20,22-decaen-21-yl]morpholine?
4-[(18E)-8-methyl-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,13,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,18,20,22-decaen-21-yl]morpholine has a molecular weight of 575.62 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(18E)-8-methyl-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,13,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,18,20,22-decaen-21-yl]morpholine is sourced from PubChem (CID 134153003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).