4-[[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

C31H22FN4O4- — CID 3273502

IUPAC4-[[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
SMILESO=C([O-])c1ccc(Nc2cc(N3CCN(c4ccc(F)cc4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C31H23FN4O4/c32-19-7-11-21(12-8-19)35-13-15-36(16-14-35)25-17-24(33-20-9-5-18(6-10-20)31(38)39)26-27-28(25)34-40-30(27)23-4-2-1-3-22(23)29(26)37/h1-12,17,33H,13-16H2,(H,38,39)/p-1
InChIKeyVRPNEYGJDOANIL-UHFFFAOYSA-M
MW533.54 g/mol
LogP4.61
Rot. Bonds5

About 4-[[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

4-[[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 3273502) has the molecular formula C31H22FN4O4- and a molecular weight of 533.54 g/mol. Its IUPAC name is 4-[[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 Name4-[[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 CID3273502
Molecular FormulaC31H22FN4O4-
Molecular Weight533.54 g/mol
Exact Mass533.16
IUPAC Name4-[[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
SMILESO=C([O-])c1ccc(Nc2cc(N3CCN(c4ccc(F)cc4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C31H23FN4O4/c32-19-7-11-21(12-8-19)35-13-15-36(16-14-35)25-17-24(33-20-9-5-18(6-10-20)31(38)39)26-27-28(25)34-40-30(27)23-4-2-1-3-22(23)29(26)37/h1-12,17,33H,13-16H2,(H,38,39)/p-1
InChIKeyVRPNEYGJDOANIL-UHFFFAOYSA-M
XLogP4.61
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 54.61
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 4-[[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

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Frequently Asked Questions

What is the IUPAC name of 4-[[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 4-[[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 3273502) is 4-[[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 4-[[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 4-[[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 O=C([O-])c1ccc(Nc2cc(N3CCN(c4ccc(F)cc4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1.
What is the InChIKey of 4-[[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 VRPNEYGJDOANIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H23FN4O4/c32-19-7-11-21(12-8-19)35-13-15-36(16-14-35)25-17-24(33-20-9-5-18(6-10-20)31(38)39)26-27-28(25)34-40-30(27)23-4-2-1-3-22(23)29(26)37/h1-12,17,33H,13-16H2,(H,38,39)/p-1.
What are the key properties of 4-[[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?
4-[[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 533.54 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[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 3273502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).