12-[2-(4-fluorophenoxy)ethyl]-4-methyl-4,12,15-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

C22H26FN3O — CID 178095487

IUPAC12-[2-(4-fluorophenoxy)ethyl]-4-methyl-4,12,15-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESCN1CCC2c3c(cccc31)C1CN(CCOc3ccc(F)cc3)CCN12
InChIInChI=1S/C22H26FN3O/c1-24-10-9-20-22-18(3-2-4-19(22)24)21-15-25(11-12-26(20)21)13-14-27-17-7-5-16(23)6-8-17/h2-8,20-21H,9-15H2,1H3
InChIKeyHOGTVIOZPVBCCQ-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.46
Rot. Bonds4

About 12-[2-(4-fluorophenoxy)ethyl]-4-methyl-4,12,15-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

12-[2-(4-fluorophenoxy)ethyl]-4-methyl-4,12,15-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (PubChem CID 178095487) has the molecular formula C22H26FN3O and a molecular weight of 367.47 g/mol. Its IUPAC name is 12-[2-(4-fluorophenoxy)ethyl]-4-methyl-4,12,15-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.

Molecular Properties

Compound Name12-[2-(4-fluorophenoxy)ethyl]-4-methyl-4,12,15-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
PubChem CID178095487
Molecular FormulaC22H26FN3O
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name12-[2-(4-fluorophenoxy)ethyl]-4-methyl-4,12,15-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESCN1CCC2c3c(cccc31)C1CN(CCOc3ccc(F)cc3)CCN12
InChIInChI=1S/C22H26FN3O/c1-24-10-9-20-22-18(3-2-4-19(22)24)21-15-25(11-12-26(20)21)13-14-27-17-7-5-16(23)6-8-17/h2-8,20-21H,9-15H2,1H3
InChIKeyHOGTVIOZPVBCCQ-UHFFFAOYSA-N
XLogP3.46
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-[2-(4-fluorophenoxy)ethyl]-4-methyl-4,12,15-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The IUPAC name of 12-[2-(4-fluorophenoxy)ethyl]-4-methyl-4,12,15-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (CID 178095487) is 12-[2-(4-fluorophenoxy)ethyl]-4-methyl-4,12,15-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.
What is the SMILES notation for 12-[2-(4-fluorophenoxy)ethyl]-4-methyl-4,12,15-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The canonical SMILES for 12-[2-(4-fluorophenoxy)ethyl]-4-methyl-4,12,15-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is CN1CCC2c3c(cccc31)C1CN(CCOc3ccc(F)cc3)CCN12.
What is the InChIKey of 12-[2-(4-fluorophenoxy)ethyl]-4-methyl-4,12,15-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The InChIKey is HOGTVIOZPVBCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O/c1-24-10-9-20-22-18(3-2-4-19(22)24)21-15-25(11-12-26(20)21)13-14-27-17-7-5-16(23)6-8-17/h2-8,20-21H,9-15H2,1H3.
What are the key properties of 12-[2-(4-fluorophenoxy)ethyl]-4-methyl-4,12,15-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
12-[2-(4-fluorophenoxy)ethyl]-4-methyl-4,12,15-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene has a molecular weight of 367.47 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(4-fluorophenoxy)ethyl]-4-methyl-4,12,15-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is sourced from PubChem (CID 178095487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).