ethyl 3-[[12-[4-(4-fluorophenyl)piperazin-1-yl]-8-oxo-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

C33H27FN4O4 — CID 3640038

IUPACethyl 3-[[12-[4-(4-fluorophenyl)piperazin-1-yl]-8-oxo-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(c4ccc(F)cc4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1
InChIInChI=1S/C33H27FN4O4/c1-2-41-33(40)20-6-5-7-22(18-20)35-26-19-27(38-16-14-37(15-17-38)23-12-10-21(34)11-13-23)30-29-28(26)31(39)24-8-3-4-9-25(24)32(29)42-36-30/h3-13,18-19,35H,2,14-17H2,1H3
InChIKeyHRZUHURXQAHCKJ-UHFFFAOYSA-N
MW562.60 g/mol
LogP6.43
Rot. Bonds6

About ethyl 3-[[12-[4-(4-fluorophenyl)piperazin-1-yl]-8-oxo-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-[[12-[4-(4-fluorophenyl)piperazin-1-yl]-8-oxo-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 3640038) has the molecular formula C33H27FN4O4 and a molecular weight of 562.60 g/mol. Its IUPAC name is ethyl 3-[[12-[4-(4-fluorophenyl)piperazin-1-yl]-8-oxo-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-[[12-[4-(4-fluorophenyl)piperazin-1-yl]-8-oxo-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 CID3640038
Molecular FormulaC33H27FN4O4
Molecular Weight562.60 g/mol
Exact Mass562.20
IUPAC Nameethyl 3-[[12-[4-(4-fluorophenyl)piperazin-1-yl]-8-oxo-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(c4ccc(F)cc4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1
InChIInChI=1S/C33H27FN4O4/c1-2-41-33(40)20-6-5-7-22(18-20)35-26-19-27(38-16-14-37(15-17-38)23-12-10-21(34)11-13-23)30-29-28(26)31(39)24-8-3-4-9-25(24)32(29)42-36-30/h3-13,18-19,35H,2,14-17H2,1H3
InChIKeyHRZUHURXQAHCKJ-UHFFFAOYSA-N
XLogP6.43
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.60
LogP ≤ 56.43
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-[[12-[4-(4-fluorophenyl)piperazin-1-yl]-8-oxo-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[12-[4-(4-fluorophenyl)piperazin-1-yl]-8-oxo-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-[[12-[4-(4-fluorophenyl)piperazin-1-yl]-8-oxo-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 3640038) is ethyl 3-[[12-[4-(4-fluorophenyl)piperazin-1-yl]-8-oxo-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-[[12-[4-(4-fluorophenyl)piperazin-1-yl]-8-oxo-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-[[12-[4-(4-fluorophenyl)piperazin-1-yl]-8-oxo-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(c4ccc(F)cc4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1.
What is the InChIKey of ethyl 3-[[12-[4-(4-fluorophenyl)piperazin-1-yl]-8-oxo-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 HRZUHURXQAHCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN4O4/c1-2-41-33(40)20-6-5-7-22(18-20)35-26-19-27(38-16-14-37(15-17-38)23-12-10-21(34)11-13-23)30-29-28(26)31(39)24-8-3-4-9-25(24)32(29)42-36-30/h3-13,18-19,35H,2,14-17H2,1H3.
What are the key properties of ethyl 3-[[12-[4-(4-fluorophenyl)piperazin-1-yl]-8-oxo-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-[[12-[4-(4-fluorophenyl)piperazin-1-yl]-8-oxo-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 562.60 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[12-[4-(4-fluorophenyl)piperazin-1-yl]-8-oxo-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 3640038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).