1-[2-(4-fluorophenyl)ethyl]-12,15-dimethylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene]

C36H30FN3 — CID 121304206

IUPAC1-[2-(4-fluorophenyl)ethyl]-12,15-dimethylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene]
SMILESCc1nnc(C)c2c1N1CCc3ccccc3C1(CCc1ccc(F)cc1)C21c2ccccc2-c2ccccc21
InChIInChI=1S/C36H30FN3/c1-23-33-34(24(2)39-38-23)40-22-20-26-9-3-6-12-30(26)35(40,21-19-25-15-17-27(37)18-16-25)36(33)31-13-7-4-10-28(31)29-11-5-8-14-32(29)36/h3-18H,19-22H2,1-2H3
InChIKeyVBSBDWXADRELDH-UHFFFAOYSA-N
MW523.66 g/mol
LogP7.45
Rot. Bonds3

About 1-[2-(4-fluorophenyl)ethyl]-12,15-dimethylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene]

1-[2-(4-fluorophenyl)ethyl]-12,15-dimethylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene] (PubChem CID 121304206) has the molecular formula C36H30FN3 and a molecular weight of 523.66 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-12,15-dimethylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene].

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-12,15-dimethylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene]
PubChem CID121304206
Molecular FormulaC36H30FN3
Molecular Weight523.66 g/mol
Exact Mass523.24
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-12,15-dimethylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene]
SMILESCc1nnc(C)c2c1N1CCc3ccccc3C1(CCc1ccc(F)cc1)C21c2ccccc2-c2ccccc21
InChIInChI=1S/C36H30FN3/c1-23-33-34(24(2)39-38-23)40-22-20-26-9-3-6-12-30(26)35(40,21-19-25-15-17-27(37)18-16-25)36(33)31-13-7-4-10-28(31)29-11-5-8-14-32(29)36/h3-18H,19-22H2,1-2H3
InChIKeyVBSBDWXADRELDH-UHFFFAOYSA-N
XLogP7.45
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-(4-fluorophenyl)ethyl]-12,15-dimethylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-12,15-dimethylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene]?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-12,15-dimethylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene] (CID 121304206) is 1-[2-(4-fluorophenyl)ethyl]-12,15-dimethylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene].
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-12,15-dimethylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene]?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-12,15-dimethylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene] is Cc1nnc(C)c2c1N1CCc3ccccc3C1(CCc1ccc(F)cc1)C21c2ccccc2-c2ccccc21.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-12,15-dimethylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene]?
The InChIKey is VBSBDWXADRELDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30FN3/c1-23-33-34(24(2)39-38-23)40-22-20-26-9-3-6-12-30(26)35(40,21-19-25-15-17-27(37)18-16-25)36(33)31-13-7-4-10-28(31)29-11-5-8-14-32(29)36/h3-18H,19-22H2,1-2H3.
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-12,15-dimethylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene]?
1-[2-(4-fluorophenyl)ethyl]-12,15-dimethylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene] has a molecular weight of 523.66 g/mol, XLogP of 7.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-12,15-dimethylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene] is sourced from PubChem (CID 121304206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).