methyl (6R)-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate

C19H23F3N2O3 — CID 118550992

IUPACmethyl (6R)-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate
SMILESCOC(=O)C1CCN2c3cc(C(F)(F)F)ccc3C3CNC[C@@H]3C2(OC)C1
InChIInChI=1S/C19H23F3N2O3/c1-26-17(25)11-5-6-24-16-7-12(19(20,21)22)3-4-13(16)14-9-23-10-15(14)18(24,8-11)27-2/h3-4,7,11,14-15,23H,5-6,8-10H2,1-2H3/t11?,14?,15-,18?/m0/s1
InChIKeyRSGHOFATJVNLJL-GIRQULALSA-N
MW384.40 g/mol
LogP2.75
Rot. Bonds2

About methyl (6R)-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate

methyl (6R)-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate (PubChem CID 118550992) has the molecular formula C19H23F3N2O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is methyl (6R)-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate
PubChem CID118550992
Molecular FormulaC19H23F3N2O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC Namemethyl (6R)-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate
SMILESCOC(=O)C1CCN2c3cc(C(F)(F)F)ccc3C3CNC[C@@H]3C2(OC)C1
InChIInChI=1S/C19H23F3N2O3/c1-26-17(25)11-5-6-24-16-7-12(19(20,21)22)3-4-13(16)14-9-23-10-15(14)18(24,8-11)27-2/h3-4,7,11,14-15,23H,5-6,8-10H2,1-2H3/t11?,14?,15-,18?/m0/s1
InChIKeyRSGHOFATJVNLJL-GIRQULALSA-N
XLogP2.75
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (6R)-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6R)-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate?
The IUPAC name of methyl (6R)-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate (CID 118550992) is methyl (6R)-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate.
What is the SMILES notation for methyl (6R)-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate?
The canonical SMILES for methyl (6R)-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate is COC(=O)C1CCN2c3cc(C(F)(F)F)ccc3C3CNC[C@@H]3C2(OC)C1.
What is the InChIKey of methyl (6R)-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate?
The InChIKey is RSGHOFATJVNLJL-GIRQULALSA-N. The full InChI is InChI=1S/C19H23F3N2O3/c1-26-17(25)11-5-6-24-16-7-12(19(20,21)22)3-4-13(16)14-9-23-10-15(14)18(24,8-11)27-2/h3-4,7,11,14-15,23H,5-6,8-10H2,1-2H3/t11?,14?,15-,18?/m0/s1.
What are the key properties of methyl (6R)-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate?
methyl (6R)-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate has a molecular weight of 384.40 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate is sourced from PubChem (CID 118550992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).