ethyl 3-[[12-[4-(2-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 5151876

IUPACethyl 3-[[12-[4-(2-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(c4ccccc4F)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1
InChIInChI=1S/C33H27FN4O4/c1-2-41-33(40)20-8-7-9-21(18-20)35-25-19-27(38-16-14-37(15-17-38)26-13-6-5-12-24(26)34)30-29-28(25)31(39)22-10-3-4-11-23(22)32(29)42-36-30/h3-13,18-19,35H,2,14-17H2,1H3
InChIKeyFDLNTKGNWJDYRR-UHFFFAOYSA-N
MW562.60 g/mol
LogP6.43
Rot. Bonds6

About ethyl 3-[[12-[4-(2-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-(2-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 5151876) has the molecular formula C33H27FN4O4 and a molecular weight of 562.60 g/mol. Its IUPAC name is ethyl 3-[[12-[4-(2-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-(2-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 CID5151876
Molecular FormulaC33H27FN4O4
Molecular Weight562.60 g/mol
Exact Mass562.20
IUPAC Nameethyl 3-[[12-[4-(2-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(c4ccccc4F)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1
InChIInChI=1S/C33H27FN4O4/c1-2-41-33(40)20-8-7-9-21(18-20)35-25-19-27(38-16-14-37(15-17-38)26-13-6-5-12-24(26)34)30-29-28(25)31(39)22-10-3-4-11-23(22)32(29)42-36-30/h3-13,18-19,35H,2,14-17H2,1H3
InChIKeyFDLNTKGNWJDYRR-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-(2-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[12-[4-(2-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-(2-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 5151876) is ethyl 3-[[12-[4-(2-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-(2-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-(2-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(c4ccccc4F)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1.
What is the InChIKey of ethyl 3-[[12-[4-(2-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 FDLNTKGNWJDYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN4O4/c1-2-41-33(40)20-8-7-9-21(18-20)35-25-19-27(38-16-14-37(15-17-38)26-13-6-5-12-24(26)34)30-29-28(25)31(39)22-10-3-4-11-23(22)32(29)42-36-30/h3-13,18-19,35H,2,14-17H2,1H3.
What are the key properties of ethyl 3-[[12-[4-(2-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-(2-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-(2-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 5151876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).