phenyl 2-[17-(2-oxo-2-phenoxyethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]acetate

C30H21N3O4 — CID 167025998

IUPACphenyl 2-[17-(2-oxo-2-phenoxyethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]acetate
SMILESO=C(CC1(CC(=O)Oc2ccccc2)c2cccnc2-c2nc3ccccc3nc21)Oc1ccccc1
InChIInChI=1S/C30H21N3O4/c34-25(36-20-10-3-1-4-11-20)18-30(19-26(35)37-21-12-5-2-6-13-21)22-14-9-17-31-27(22)28-29(30)33-24-16-8-7-15-23(24)32-28/h1-17H,18-19H2
InChIKeyHFMBOPRXAIAPNP-UHFFFAOYSA-N
MW487.52 g/mol
LogP5.28
Rot. Bonds6

About phenyl 2-[17-(2-oxo-2-phenoxyethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]acetate

phenyl 2-[17-(2-oxo-2-phenoxyethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]acetate (PubChem CID 167025998) has the molecular formula C30H21N3O4 and a molecular weight of 487.52 g/mol. Its IUPAC name is phenyl 2-[17-(2-oxo-2-phenoxyethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]acetate.

Molecular Properties

Compound Namephenyl 2-[17-(2-oxo-2-phenoxyethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]acetate
PubChem CID167025998
Molecular FormulaC30H21N3O4
Molecular Weight487.52 g/mol
Exact Mass487.15
IUPAC Namephenyl 2-[17-(2-oxo-2-phenoxyethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]acetate
SMILESO=C(CC1(CC(=O)Oc2ccccc2)c2cccnc2-c2nc3ccccc3nc21)Oc1ccccc1
InChIInChI=1S/C30H21N3O4/c34-25(36-20-10-3-1-4-11-20)18-30(19-26(35)37-21-12-5-2-6-13-21)22-14-9-17-31-27(22)28-29(30)33-24-16-8-7-15-23(24)32-28/h1-17H,18-19H2
InChIKeyHFMBOPRXAIAPNP-UHFFFAOYSA-N
XLogP5.28
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze phenyl 2-[17-(2-oxo-2-phenoxyethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-[17-(2-oxo-2-phenoxyethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]acetate?
The IUPAC name of phenyl 2-[17-(2-oxo-2-phenoxyethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]acetate (CID 167025998) is phenyl 2-[17-(2-oxo-2-phenoxyethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]acetate.
What is the SMILES notation for phenyl 2-[17-(2-oxo-2-phenoxyethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]acetate?
The canonical SMILES for phenyl 2-[17-(2-oxo-2-phenoxyethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]acetate is O=C(CC1(CC(=O)Oc2ccccc2)c2cccnc2-c2nc3ccccc3nc21)Oc1ccccc1.
What is the InChIKey of phenyl 2-[17-(2-oxo-2-phenoxyethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]acetate?
The InChIKey is HFMBOPRXAIAPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O4/c34-25(36-20-10-3-1-4-11-20)18-30(19-26(35)37-21-12-5-2-6-13-21)22-14-9-17-31-27(22)28-29(30)33-24-16-8-7-15-23(24)32-28/h1-17H,18-19H2.
What are the key properties of phenyl 2-[17-(2-oxo-2-phenoxyethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]acetate?
phenyl 2-[17-(2-oxo-2-phenoxyethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]acetate has a molecular weight of 487.52 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[17-(2-oxo-2-phenoxyethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]acetate is sourced from PubChem (CID 167025998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).