[5-(3-ethoxypropyl)-8-(4-fluorophenyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 4-fluorobenzoate

C30H24F2N4O3 — CID 3611064

IUPAC[5-(3-ethoxypropyl)-8-(4-fluorophenyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 4-fluorobenzoate
SMILESCCOCCCn1cc(OC(=O)c2ccc(F)cc2)c2c1nc(-c1ccc(F)cc1)n1c3ccccc3nc21
InChIInChI=1S/C30H24F2N4O3/c1-2-38-17-5-16-35-18-25(39-30(37)20-10-14-22(32)15-11-20)26-28(35)34-27(19-8-12-21(31)13-9-19)36-24-7-4-3-6-23(24)33-29(26)36/h3-4,6-15,18H,2,5,16-17H2,1H3
InChIKeyYQCAPBGZYCBERJ-UHFFFAOYSA-N
MW526.54 g/mol
LogP6.43
Rot. Bonds8

About [5-(3-ethoxypropyl)-8-(4-fluorophenyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 4-fluorobenzoate

[5-(3-ethoxypropyl)-8-(4-fluorophenyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 4-fluorobenzoate (PubChem CID 3611064) has the molecular formula C30H24F2N4O3 and a molecular weight of 526.54 g/mol. Its IUPAC name is [5-(3-ethoxypropyl)-8-(4-fluorophenyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[5-(3-ethoxypropyl)-8-(4-fluorophenyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 4-fluorobenzoate
PubChem CID3611064
Molecular FormulaC30H24F2N4O3
Molecular Weight526.54 g/mol
Exact Mass526.18
IUPAC Name[5-(3-ethoxypropyl)-8-(4-fluorophenyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 4-fluorobenzoate
SMILESCCOCCCn1cc(OC(=O)c2ccc(F)cc2)c2c1nc(-c1ccc(F)cc1)n1c3ccccc3nc21
InChIInChI=1S/C30H24F2N4O3/c1-2-38-17-5-16-35-18-25(39-30(37)20-10-14-22(32)15-11-20)26-28(35)34-27(19-8-12-21(31)13-9-19)36-24-7-4-3-6-23(24)33-29(26)36/h3-4,6-15,18H,2,5,16-17H2,1H3
InChIKeyYQCAPBGZYCBERJ-UHFFFAOYSA-N
XLogP6.43
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-(3-ethoxypropyl)-8-(4-fluorophenyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 4-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(3-ethoxypropyl)-8-(4-fluorophenyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 4-fluorobenzoate?
The IUPAC name of [5-(3-ethoxypropyl)-8-(4-fluorophenyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 4-fluorobenzoate (CID 3611064) is [5-(3-ethoxypropyl)-8-(4-fluorophenyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 4-fluorobenzoate.
What is the SMILES notation for [5-(3-ethoxypropyl)-8-(4-fluorophenyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 4-fluorobenzoate?
The canonical SMILES for [5-(3-ethoxypropyl)-8-(4-fluorophenyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 4-fluorobenzoate is CCOCCCn1cc(OC(=O)c2ccc(F)cc2)c2c1nc(-c1ccc(F)cc1)n1c3ccccc3nc21.
What is the InChIKey of [5-(3-ethoxypropyl)-8-(4-fluorophenyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 4-fluorobenzoate?
The InChIKey is YQCAPBGZYCBERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N4O3/c1-2-38-17-5-16-35-18-25(39-30(37)20-10-14-22(32)15-11-20)26-28(35)34-27(19-8-12-21(31)13-9-19)36-24-7-4-3-6-23(24)33-29(26)36/h3-4,6-15,18H,2,5,16-17H2,1H3.
What are the key properties of [5-(3-ethoxypropyl)-8-(4-fluorophenyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 4-fluorobenzoate?
[5-(3-ethoxypropyl)-8-(4-fluorophenyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 4-fluorobenzoate has a molecular weight of 526.54 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-ethoxypropyl)-8-(4-fluorophenyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 4-fluorobenzoate is sourced from PubChem (CID 3611064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).