(15R)-8-(4-chlorophenyl)-1,6,11-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraen-10-one;2,2,2-trifluoroacetic acid

C21H17ClF3N3O3 — CID 175732167

IUPAC(15R)-8-(4-chlorophenyl)-1,6,11-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraen-10-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2c(-c3ccc(Cl)cc3)c3ncccc3n2C[C@H]2CCCN12
InChIInChI=1S/C19H16ClN3O.C2HF3O2/c20-13-7-5-12(6-8-13)16-17-15(4-1-9-21-17)23-11-14-3-2-10-22(14)19(24)18(16)23;3-2(4,5)1(6)7/h1,4-9,14H,2-3,10-11H2;(H,6,7)/t14-;/m1./s1
InChIKeyZYJJUTISSBXWTI-PFEQFJNWSA-N
MW451.83 g/mol
LogP4.61
Rot. Bonds1

About (15R)-8-(4-chlorophenyl)-1,6,11-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraen-10-one;2,2,2-trifluoroacetic acid

(15R)-8-(4-chlorophenyl)-1,6,11-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraen-10-one;2,2,2-trifluoroacetic acid (PubChem CID 175732167) has the molecular formula C21H17ClF3N3O3 and a molecular weight of 451.83 g/mol. Its IUPAC name is (15R)-8-(4-chlorophenyl)-1,6,11-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraen-10-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(15R)-8-(4-chlorophenyl)-1,6,11-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraen-10-one;2,2,2-trifluoroacetic acid
PubChem CID175732167
Molecular FormulaC21H17ClF3N3O3
Molecular Weight451.83 g/mol
Exact Mass451.09
IUPAC Name(15R)-8-(4-chlorophenyl)-1,6,11-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraen-10-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2c(-c3ccc(Cl)cc3)c3ncccc3n2C[C@H]2CCCN12
InChIInChI=1S/C19H16ClN3O.C2HF3O2/c20-13-7-5-12(6-8-13)16-17-15(4-1-9-21-17)23-11-14-3-2-10-22(14)19(24)18(16)23;3-2(4,5)1(6)7/h1,4-9,14H,2-3,10-11H2;(H,6,7)/t14-;/m1./s1
InChIKeyZYJJUTISSBXWTI-PFEQFJNWSA-N
XLogP4.61
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.83
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (15R)-8-(4-chlorophenyl)-1,6,11-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraen-10-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15R)-8-(4-chlorophenyl)-1,6,11-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraen-10-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (15R)-8-(4-chlorophenyl)-1,6,11-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraen-10-one;2,2,2-trifluoroacetic acid (CID 175732167) is (15R)-8-(4-chlorophenyl)-1,6,11-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraen-10-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (15R)-8-(4-chlorophenyl)-1,6,11-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraen-10-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (15R)-8-(4-chlorophenyl)-1,6,11-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraen-10-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1c2c(-c3ccc(Cl)cc3)c3ncccc3n2C[C@H]2CCCN12.
What is the InChIKey of (15R)-8-(4-chlorophenyl)-1,6,11-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraen-10-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZYJJUTISSBXWTI-PFEQFJNWSA-N. The full InChI is InChI=1S/C19H16ClN3O.C2HF3O2/c20-13-7-5-12(6-8-13)16-17-15(4-1-9-21-17)23-11-14-3-2-10-22(14)19(24)18(16)23;3-2(4,5)1(6)7/h1,4-9,14H,2-3,10-11H2;(H,6,7)/t14-;/m1./s1.
What are the key properties of (15R)-8-(4-chlorophenyl)-1,6,11-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraen-10-one;2,2,2-trifluoroacetic acid?
(15R)-8-(4-chlorophenyl)-1,6,11-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraen-10-one;2,2,2-trifluoroacetic acid has a molecular weight of 451.83 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-8-(4-chlorophenyl)-1,6,11-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraen-10-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175732167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).