7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene

C22H21F3N2O — CID 22021745

IUPAC7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene
SMILESCOc1ccc(-c2cc3c4c(c2)c2c(n4CCC3)CCNC2)c(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N2O/c1-28-15-4-5-16(19(11-15)22(23,24)25)14-9-13-3-2-8-27-20-6-7-26-12-18(20)17(10-14)21(13)27/h4-5,9-11,26H,2-3,6-8,12H2,1H3
InChIKeyOIZXXYNFRZWMKU-UHFFFAOYSA-N
MW386.42 g/mol
LogP4.93
Rot. Bonds2

About 7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene

7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene (PubChem CID 22021745) has the molecular formula C22H21F3N2O and a molecular weight of 386.42 g/mol. Its IUPAC name is 7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene.

Molecular Properties

Compound Name7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene
PubChem CID22021745
Molecular FormulaC22H21F3N2O
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene
SMILESCOc1ccc(-c2cc3c4c(c2)c2c(n4CCC3)CCNC2)c(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N2O/c1-28-15-4-5-16(19(11-15)22(23,24)25)14-9-13-3-2-8-27-20-6-7-26-12-18(20)17(10-14)21(13)27/h4-5,9-11,26H,2-3,6-8,12H2,1H3
InChIKeyOIZXXYNFRZWMKU-UHFFFAOYSA-N
XLogP4.93
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene?
The IUPAC name of 7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene (CID 22021745) is 7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene.
What is the SMILES notation for 7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene?
The canonical SMILES for 7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene is COc1ccc(-c2cc3c4c(c2)c2c(n4CCC3)CCNC2)c(C(F)(F)F)c1.
What is the InChIKey of 7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene?
The InChIKey is OIZXXYNFRZWMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O/c1-28-15-4-5-16(19(11-15)22(23,24)25)14-9-13-3-2-8-27-20-6-7-26-12-18(20)17(10-14)21(13)27/h4-5,9-11,26H,2-3,6-8,12H2,1H3.
What are the key properties of 7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene?
7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene has a molecular weight of 386.42 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene is sourced from PubChem (CID 22021745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).