2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-[4-(trifluoromethyl)phenyl]ethanol

C23H25F3N4O — CID 71008133

IUPAC2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
SMILESCc1cnc2c(n1)c1c(n2CC(O)c2ccc(C(F)(F)F)cc2)CCN2CCCCC12
InChIInChI=1S/C23H25F3N4O/c1-14-12-27-22-21(28-14)20-17-4-2-3-10-29(17)11-9-18(20)30(22)13-19(31)15-5-7-16(8-6-15)23(24,25)26/h5-8,12,17,19,31H,2-4,9-11,13H2,1H3
InChIKeyWPKRZZKLMYXAQM-UHFFFAOYSA-N
MW430.47 g/mol
LogP4.58
Rot. Bonds3

About 2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-[4-(trifluoromethyl)phenyl]ethanol

2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-[4-(trifluoromethyl)phenyl]ethanol (PubChem CID 71008133) has the molecular formula C23H25F3N4O and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-[4-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
PubChem CID71008133
Molecular FormulaC23H25F3N4O
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC Name2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
SMILESCc1cnc2c(n1)c1c(n2CC(O)c2ccc(C(F)(F)F)cc2)CCN2CCCCC12
InChIInChI=1S/C23H25F3N4O/c1-14-12-27-22-21(28-14)20-17-4-2-3-10-29(17)11-9-18(20)30(22)13-19(31)15-5-7-16(8-6-15)23(24,25)26/h5-8,12,17,19,31H,2-4,9-11,13H2,1H3
InChIKeyWPKRZZKLMYXAQM-UHFFFAOYSA-N
XLogP4.58
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-[4-(trifluoromethyl)phenyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-[4-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-[4-(trifluoromethyl)phenyl]ethanol (CID 71008133) is 2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-[4-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-[4-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-[4-(trifluoromethyl)phenyl]ethanol is Cc1cnc2c(n1)c1c(n2CC(O)c2ccc(C(F)(F)F)cc2)CCN2CCCCC12.
What is the InChIKey of 2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-[4-(trifluoromethyl)phenyl]ethanol?
The InChIKey is WPKRZZKLMYXAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O/c1-14-12-27-22-21(28-14)20-17-4-2-3-10-29(17)11-9-18(20)30(22)13-19(31)15-5-7-16(8-6-15)23(24,25)26/h5-8,12,17,19,31H,2-4,9-11,13H2,1H3.
What are the key properties of 2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-[4-(trifluoromethyl)phenyl]ethanol?
2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-[4-(trifluoromethyl)phenyl]ethanol has a molecular weight of 430.47 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-[4-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 71008133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).