11-(3-ethoxy-5-fluorophenyl)-8-ethyl-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one

C28H29FN6O2 — CID 66563469

IUPAC11-(3-ethoxy-5-fluorophenyl)-8-ethyl-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one
SMILESCCOc1cc(F)cc(-c2nc3n[nH]c(C)c3c3c2c(=O)n(CC)c2cc(N4CCNCC4)ccc32)c1
InChIInChI=1S/C28H29FN6O2/c1-4-35-22-15-19(34-10-8-30-9-11-34)6-7-21(22)24-23-16(3)32-33-27(23)31-26(25(24)28(35)36)17-12-18(29)14-20(13-17)37-5-2/h6-7,12-15,30H,4-5,8-11H2,1-3H3,(H,31,32,33)
InChIKeyVOIWWCQDJGQURV-UHFFFAOYSA-N
MW500.58 g/mol
LogP4.37
Rot. Bonds5

About 11-(3-ethoxy-5-fluorophenyl)-8-ethyl-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one

11-(3-ethoxy-5-fluorophenyl)-8-ethyl-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one (PubChem CID 66563469) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is 11-(3-ethoxy-5-fluorophenyl)-8-ethyl-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one.

Molecular Properties

Compound Name11-(3-ethoxy-5-fluorophenyl)-8-ethyl-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one
PubChem CID66563469
Molecular FormulaC28H29FN6O2
Molecular Weight500.58 g/mol
Exact Mass500.23
IUPAC Name11-(3-ethoxy-5-fluorophenyl)-8-ethyl-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one
SMILESCCOc1cc(F)cc(-c2nc3n[nH]c(C)c3c3c2c(=O)n(CC)c2cc(N4CCNCC4)ccc32)c1
InChIInChI=1S/C28H29FN6O2/c1-4-35-22-15-19(34-10-8-30-9-11-34)6-7-21(22)24-23-16(3)32-33-27(23)31-26(25(24)28(35)36)17-12-18(29)14-20(13-17)37-5-2/h6-7,12-15,30H,4-5,8-11H2,1-3H3,(H,31,32,33)
InChIKeyVOIWWCQDJGQURV-UHFFFAOYSA-N
XLogP4.37
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(3-ethoxy-5-fluorophenyl)-8-ethyl-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one?
The IUPAC name of 11-(3-ethoxy-5-fluorophenyl)-8-ethyl-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one (CID 66563469) is 11-(3-ethoxy-5-fluorophenyl)-8-ethyl-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one.
What is the SMILES notation for 11-(3-ethoxy-5-fluorophenyl)-8-ethyl-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one?
The canonical SMILES for 11-(3-ethoxy-5-fluorophenyl)-8-ethyl-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one is CCOc1cc(F)cc(-c2nc3n[nH]c(C)c3c3c2c(=O)n(CC)c2cc(N4CCNCC4)ccc32)c1.
What is the InChIKey of 11-(3-ethoxy-5-fluorophenyl)-8-ethyl-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one?
The InChIKey is VOIWWCQDJGQURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-4-35-22-15-19(34-10-8-30-9-11-34)6-7-21(22)24-23-16(3)32-33-27(23)31-26(25(24)28(35)36)17-12-18(29)14-20(13-17)37-5-2/h6-7,12-15,30H,4-5,8-11H2,1-3H3,(H,31,32,33).
What are the key properties of 11-(3-ethoxy-5-fluorophenyl)-8-ethyl-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one?
11-(3-ethoxy-5-fluorophenyl)-8-ethyl-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one has a molecular weight of 500.58 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-ethoxy-5-fluorophenyl)-8-ethyl-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one is sourced from PubChem (CID 66563469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).