ethyl 3-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate

C34H27F3N4O4 — CID 46504369

IUPACethyl 3-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1
InChIInChI=1S/C34H27F3N4O4/c1-2-44-33(43)20-7-5-9-22(17-20)38-26-19-27(30-29-28(26)31(42)24-11-3-4-12-25(24)32(29)45-39-30)41-15-13-40(14-16-41)23-10-6-8-21(18-23)34(35,36)37/h3-12,17-19,38H,2,13-16H2,1H3
InChIKeyUUMHULFRQYTEDU-UHFFFAOYSA-N
MW612.61 g/mol
LogP7.30
Rot. Bonds6

About ethyl 3-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate

ethyl 3-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate (PubChem CID 46504369) has the molecular formula C34H27F3N4O4 and a molecular weight of 612.61 g/mol. Its IUPAC name is ethyl 3-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate
PubChem CID46504369
Molecular FormulaC34H27F3N4O4
Molecular Weight612.61 g/mol
Exact Mass612.20
IUPAC Nameethyl 3-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1
InChIInChI=1S/C34H27F3N4O4/c1-2-44-33(43)20-7-5-9-22(17-20)38-26-19-27(30-29-28(26)31(42)24-11-3-4-12-25(24)32(29)45-39-30)41-15-13-40(14-16-41)23-10-6-8-21(18-23)34(35,36)37/h3-12,17-19,38H,2,13-16H2,1H3
InChIKeyUUMHULFRQYTEDU-UHFFFAOYSA-N
XLogP7.30
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.61
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}

Analyze ethyl 3-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate (CID 46504369) is ethyl 3-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1.
What is the InChIKey of ethyl 3-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate?
The InChIKey is UUMHULFRQYTEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F3N4O4/c1-2-44-33(43)20-7-5-9-22(17-20)38-26-19-27(30-29-28(26)31(42)24-11-3-4-12-25(24)32(29)45-39-30)41-15-13-40(14-16-41)23-10-6-8-21(18-23)34(35,36)37/h3-12,17-19,38H,2,13-16H2,1H3.
What are the key properties of ethyl 3-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate?
ethyl 3-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate has a molecular weight of 612.61 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[8-oxo-12-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate is sourced from PubChem (CID 46504369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).