(1R,16R)-13-benzyl-16-(3-chlorophenyl)-2,10,13-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15)-tetraen-12-one

C27H24ClN3O — CID 71500164

IUPAC(1R,16R)-13-benzyl-16-(3-chlorophenyl)-2,10,13-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15)-tetraen-12-one
SMILESO=C1C2=C(CN1Cc1ccccc1)[C@@H](c1cccc(Cl)c1)C[C@@H]1Nc3ccccc3CN21
InChIInChI=1S/C27H24ClN3O/c28-21-11-6-10-19(13-21)22-14-25-29-24-12-5-4-9-20(24)16-31(25)26-23(22)17-30(27(26)32)15-18-7-2-1-3-8-18/h1-13,22,25,29H,14-17H2/t22-,25-/m1/s1
InChIKeyCAHDFVKWJIPKOJ-RCZVLFRGSA-N
MW441.96 g/mol
LogP5.38
Rot. Bonds3

About (1R,16R)-13-benzyl-16-(3-chlorophenyl)-2,10,13-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15)-tetraen-12-one

(1R,16R)-13-benzyl-16-(3-chlorophenyl)-2,10,13-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15)-tetraen-12-one (PubChem CID 71500164) has the molecular formula C27H24ClN3O and a molecular weight of 441.96 g/mol. Its IUPAC name is (1R,16R)-13-benzyl-16-(3-chlorophenyl)-2,10,13-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15)-tetraen-12-one.

Molecular Properties

Compound Name(1R,16R)-13-benzyl-16-(3-chlorophenyl)-2,10,13-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15)-tetraen-12-one
PubChem CID71500164
Molecular FormulaC27H24ClN3O
Molecular Weight441.96 g/mol
Exact Mass441.16
IUPAC Name(1R,16R)-13-benzyl-16-(3-chlorophenyl)-2,10,13-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15)-tetraen-12-one
SMILESO=C1C2=C(CN1Cc1ccccc1)[C@@H](c1cccc(Cl)c1)C[C@@H]1Nc3ccccc3CN21
InChIInChI=1S/C27H24ClN3O/c28-21-11-6-10-19(13-21)22-14-25-29-24-12-5-4-9-20(24)16-31(25)26-23(22)17-30(27(26)32)15-18-7-2-1-3-8-18/h1-13,22,25,29H,14-17H2/t22-,25-/m1/s1
InChIKeyCAHDFVKWJIPKOJ-RCZVLFRGSA-N
XLogP5.38
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,16R)-13-benzyl-16-(3-chlorophenyl)-2,10,13-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15)-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,16R)-13-benzyl-16-(3-chlorophenyl)-2,10,13-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15)-tetraen-12-one?
The IUPAC name of (1R,16R)-13-benzyl-16-(3-chlorophenyl)-2,10,13-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15)-tetraen-12-one (CID 71500164) is (1R,16R)-13-benzyl-16-(3-chlorophenyl)-2,10,13-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15)-tetraen-12-one.
What is the SMILES notation for (1R,16R)-13-benzyl-16-(3-chlorophenyl)-2,10,13-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15)-tetraen-12-one?
The canonical SMILES for (1R,16R)-13-benzyl-16-(3-chlorophenyl)-2,10,13-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15)-tetraen-12-one is O=C1C2=C(CN1Cc1ccccc1)[C@@H](c1cccc(Cl)c1)C[C@@H]1Nc3ccccc3CN21.
What is the InChIKey of (1R,16R)-13-benzyl-16-(3-chlorophenyl)-2,10,13-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15)-tetraen-12-one?
The InChIKey is CAHDFVKWJIPKOJ-RCZVLFRGSA-N. The full InChI is InChI=1S/C27H24ClN3O/c28-21-11-6-10-19(13-21)22-14-25-29-24-12-5-4-9-20(24)16-31(25)26-23(22)17-30(27(26)32)15-18-7-2-1-3-8-18/h1-13,22,25,29H,14-17H2/t22-,25-/m1/s1.
What are the key properties of (1R,16R)-13-benzyl-16-(3-chlorophenyl)-2,10,13-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15)-tetraen-12-one?
(1R,16R)-13-benzyl-16-(3-chlorophenyl)-2,10,13-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15)-tetraen-12-one has a molecular weight of 441.96 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,16R)-13-benzyl-16-(3-chlorophenyl)-2,10,13-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15)-tetraen-12-one is sourced from PubChem (CID 71500164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).