2-[5-methoxy-13-(trifluoromethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-8-yl]ethanamine

C18H16F3N3O — CID 18758217

IUPAC2-[5-methoxy-13-(trifluoromethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-8-yl]ethanamine
SMILESCOc1ccc2c(n1)c(CCN)c1n2Cc2cc(C(F)(F)F)ccc2-1
InChIInChI=1S/C18H16F3N3O/c1-25-15-5-4-14-16(23-15)13(6-7-22)17-12-3-2-11(18(19,20)21)8-10(12)9-24(14)17/h2-5,8H,6-7,9,22H2,1H3
InChIKeyYAHVGVUKLSYURL-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.59
Rot. Bonds3

About 2-[5-methoxy-13-(trifluoromethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-8-yl]ethanamine

2-[5-methoxy-13-(trifluoromethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-8-yl]ethanamine (PubChem CID 18758217) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 2-[5-methoxy-13-(trifluoromethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-8-yl]ethanamine.

Molecular Properties

Compound Name2-[5-methoxy-13-(trifluoromethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-8-yl]ethanamine
PubChem CID18758217
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name2-[5-methoxy-13-(trifluoromethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-8-yl]ethanamine
SMILESCOc1ccc2c(n1)c(CCN)c1n2Cc2cc(C(F)(F)F)ccc2-1
InChIInChI=1S/C18H16F3N3O/c1-25-15-5-4-14-16(23-15)13(6-7-22)17-12-3-2-11(18(19,20)21)8-10(12)9-24(14)17/h2-5,8H,6-7,9,22H2,1H3
InChIKeyYAHVGVUKLSYURL-UHFFFAOYSA-N
XLogP3.59
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-methoxy-13-(trifluoromethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-8-yl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-13-(trifluoromethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-8-yl]ethanamine?
The IUPAC name of 2-[5-methoxy-13-(trifluoromethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-8-yl]ethanamine (CID 18758217) is 2-[5-methoxy-13-(trifluoromethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-8-yl]ethanamine.
What is the SMILES notation for 2-[5-methoxy-13-(trifluoromethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-8-yl]ethanamine?
The canonical SMILES for 2-[5-methoxy-13-(trifluoromethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-8-yl]ethanamine is COc1ccc2c(n1)c(CCN)c1n2Cc2cc(C(F)(F)F)ccc2-1.
What is the InChIKey of 2-[5-methoxy-13-(trifluoromethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-8-yl]ethanamine?
The InChIKey is YAHVGVUKLSYURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c1-25-15-5-4-14-16(23-15)13(6-7-22)17-12-3-2-11(18(19,20)21)8-10(12)9-24(14)17/h2-5,8H,6-7,9,22H2,1H3.
What are the key properties of 2-[5-methoxy-13-(trifluoromethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-8-yl]ethanamine?
2-[5-methoxy-13-(trifluoromethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-8-yl]ethanamine has a molecular weight of 347.34 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-13-(trifluoromethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-8-yl]ethanamine is sourced from PubChem (CID 18758217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).