4-[(18E)-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-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

C25H26F3N7O3S — CID 134156043

IUPAC4-[(18E)-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-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
SMILESCS(=O)(=O)N1C/C=C\c2cc(ccc2N2CCOCC2)Nc2ncc(C(F)(F)F)c(n2)NCc2cccnc21
InChIInChI=1S/C25H26F3N7O3S/c1-39(36,37)35-9-3-5-17-14-19(6-7-21(17)34-10-12-38-13-11-34)32-24-31-16-20(25(26,27)28)22(33-24)30-15-18-4-2-8-29-23(18)35/h2-8,14,16H,9-13,15H2,1H3,(H2,30,31,32,33)/b5-3-
InChIKeyDGNFWRNLCJSJTO-HYXAFXHYSA-N
MW561.59 g/mol
LogP3.88
Rot. Bonds2

About 4-[(18E)-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-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)-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-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 134156043) has the molecular formula C25H26F3N7O3S and a molecular weight of 561.59 g/mol. Its IUPAC name is 4-[(18E)-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-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)-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-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 CID134156043
Molecular FormulaC25H26F3N7O3S
Molecular Weight561.59 g/mol
Exact Mass561.18
IUPAC Name4-[(18E)-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-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
SMILESCS(=O)(=O)N1C/C=C\c2cc(ccc2N2CCOCC2)Nc2ncc(C(F)(F)F)c(n2)NCc2cccnc21
InChIInChI=1S/C25H26F3N7O3S/c1-39(36,37)35-9-3-5-17-14-19(6-7-21(17)34-10-12-38-13-11-34)32-24-31-16-20(25(26,27)28)22(33-24)30-15-18-4-2-8-29-23(18)35/h2-8,14,16H,9-13,15H2,1H3,(H2,30,31,32,33)/b5-3-
InChIKeyDGNFWRNLCJSJTO-HYXAFXHYSA-N
XLogP3.88
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.59
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[(18E)-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-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

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 4-[(18E)-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-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)-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-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 134156043) is 4-[(18E)-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-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)-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-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)-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-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 CS(=O)(=O)N1C/C=C\c2cc(ccc2N2CCOCC2)Nc2ncc(C(F)(F)F)c(n2)NCc2cccnc21.
What is the InChIKey of 4-[(18E)-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-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 DGNFWRNLCJSJTO-HYXAFXHYSA-N. The full InChI is InChI=1S/C25H26F3N7O3S/c1-39(36,37)35-9-3-5-17-14-19(6-7-21(17)34-10-12-38-13-11-34)32-24-31-16-20(25(26,27)28)22(33-24)30-15-18-4-2-8-29-23(18)35/h2-8,14,16H,9-13,15H2,1H3,(H2,30,31,32,33)/b5-3-.
What are the key properties of 4-[(18E)-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-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)-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-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 561.59 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(18E)-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-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 134156043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).