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

C23H25F3N4 — CID 71007900

IUPAC15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene
SMILESCc1cnc2c(n1)c1c(n2CCc2ccc(C(F)(F)F)cc2)CCN2CCCCC12
InChIInChI=1S/C23H25F3N4/c1-15-14-27-22-21(28-15)20-18-4-2-3-11-29(18)12-10-19(20)30(22)13-9-16-5-7-17(8-6-16)23(24,25)26/h5-8,14,18H,2-4,9-13H2,1H3
InChIKeyAGHPDDPFVONPSI-UHFFFAOYSA-N
MW414.48 g/mol
LogP5.08
Rot. Bonds3

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

15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene (PubChem CID 71007900) has the molecular formula C23H25F3N4 and a molecular weight of 414.48 g/mol. Its IUPAC name is 15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene.

Molecular Properties

Compound Name15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene
PubChem CID71007900
Molecular FormulaC23H25F3N4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene
SMILESCc1cnc2c(n1)c1c(n2CCc2ccc(C(F)(F)F)cc2)CCN2CCCCC12
InChIInChI=1S/C23H25F3N4/c1-15-14-27-22-21(28-15)20-18-4-2-3-11-29(18)12-10-19(20)30(22)13-9-16-5-7-17(8-6-16)23(24,25)26/h5-8,14,18H,2-4,9-13H2,1H3
InChIKeyAGHPDDPFVONPSI-UHFFFAOYSA-N
XLogP5.08
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

11-[2-(4-fluorophenyl)ethyl]-15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene
CID 71007950
14-(fluoromethyl)-10-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,10,12,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraene
CID 71007567
11-[2-[4-(fluoromethyl)phenyl]ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene
CID 118401266
11-[2-(4-chlorophenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene
CID 71008316
11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene
CID 71008156
14-methyl-10-(2-phenylethyl)-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraene
CID 71007689
15-(fluoromethyl)-11-[2-(4-methoxyphenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene
CID 71008317
1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 71008461
14-chloro-10-(2-phenylethyl)-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene
CID 71007860
14-methyl-10-(2-pyridin-3-ylethyl)-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene
CID 71007600
1-[14-(fluoromethyl)-6,10,12,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl]-2-pyridin-3-ylpropan-2-ol
CID 71008135
5-[2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethyl]pyridine-2-carboxamide
CID 71007644

Frequently Asked Questions

What is the IUPAC name of 15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene?
The IUPAC name of 15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene (CID 71007900) is 15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene.
What is the SMILES notation for 15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene?
The canonical SMILES for 15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene is Cc1cnc2c(n1)c1c(n2CCc2ccc(C(F)(F)F)cc2)CCN2CCCCC12.
What is the InChIKey of 15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene?
The InChIKey is AGHPDDPFVONPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4/c1-15-14-27-22-21(28-15)20-18-4-2-3-11-29(18)12-10-19(20)30(22)13-9-16-5-7-17(8-6-16)23(24,25)26/h5-8,14,18H,2-4,9-13H2,1H3.
What are the key properties of 15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene?
15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene has a molecular weight of 414.48 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene is sourced from PubChem (CID 71007900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).