[8-ethyl-5-[2-(4-fluorophenyl)ethyl]-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] propanoate

C25H23FN4O2 — CID 4596863

IUPAC[8-ethyl-5-[2-(4-fluorophenyl)ethyl]-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] propanoate
SMILESCCC(=O)Oc1cn(CCc2ccc(F)cc2)c2nc(CC)n3c4ccccc4nc3c12
InChIInChI=1S/C25H23FN4O2/c1-3-21-28-24-23(25-27-18-7-5-6-8-19(18)30(21)25)20(32-22(31)4-2)15-29(24)14-13-16-9-11-17(26)12-10-16/h5-12,15H,3-4,13-14H2,1-2H3
InChIKeySOTKPOSOVCXZJE-UHFFFAOYSA-N
MW430.48 g/mol
LogP5.10
Rot. Bonds6

About [8-ethyl-5-[2-(4-fluorophenyl)ethyl]-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] propanoate

[8-ethyl-5-[2-(4-fluorophenyl)ethyl]-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] propanoate (PubChem CID 4596863) has the molecular formula C25H23FN4O2 and a molecular weight of 430.48 g/mol. Its IUPAC name is [8-ethyl-5-[2-(4-fluorophenyl)ethyl]-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] propanoate.

Molecular Properties

Compound Name[8-ethyl-5-[2-(4-fluorophenyl)ethyl]-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] propanoate
PubChem CID4596863
Molecular FormulaC25H23FN4O2
Molecular Weight430.48 g/mol
Exact Mass430.18
IUPAC Name[8-ethyl-5-[2-(4-fluorophenyl)ethyl]-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] propanoate
SMILESCCC(=O)Oc1cn(CCc2ccc(F)cc2)c2nc(CC)n3c4ccccc4nc3c12
InChIInChI=1S/C25H23FN4O2/c1-3-21-28-24-23(25-27-18-7-5-6-8-19(18)30(21)25)20(32-22(31)4-2)15-29(24)14-13-16-9-11-17(26)12-10-16/h5-12,15H,3-4,13-14H2,1-2H3
InChIKeySOTKPOSOVCXZJE-UHFFFAOYSA-N
XLogP5.10
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [8-ethyl-5-[2-(4-fluorophenyl)ethyl]-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] propanoate with MolForge

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Related Compounds

[8-ethyl-5-[2-(2-fluorophenyl)ethyl]-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] propanoate
CID 4891476
[5-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethyl-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] propanoate
CID 3828976
[8-butyl-5-[(4-methylphenyl)methyl]-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] pentanoate
CID 4859430
[5-(3-ethoxypropyl)-8-pentyl-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] hexanoate
CID 4888968
[5-(4-propan-2-ylphenyl)-8-propyl-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] butanoate
CID 4885723
[5-(3-ethoxypropyl)-8-phenyl-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] benzoate
CID 3339432
[5-(3-methylphenyl)-8-pentyl-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] hexanoate
CID 4893887
[5-(3-chloro-4-methylphenyl)-8-propyl-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] butanoate
CID 4859708
9-[2-(3,4-dimethoxyphenyl)ethyl]-12-ethyl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile
CID 23936971
[8-methyl-5-(3-morpholin-4-ylpropyl)-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] acetate
CID 4017148
[5-cyclohexyl-8-(2-methylpropyl)-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] 3-methylbutanoate
CID 4890551
[5-(3-ethylphenyl)-8-methyl-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] acetate
CID 3939547

Frequently Asked Questions

What is the IUPAC name of [8-ethyl-5-[2-(4-fluorophenyl)ethyl]-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] propanoate?
The IUPAC name of [8-ethyl-5-[2-(4-fluorophenyl)ethyl]-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] propanoate (CID 4596863) is [8-ethyl-5-[2-(4-fluorophenyl)ethyl]-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] propanoate.
What is the SMILES notation for [8-ethyl-5-[2-(4-fluorophenyl)ethyl]-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] propanoate?
The canonical SMILES for [8-ethyl-5-[2-(4-fluorophenyl)ethyl]-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] propanoate is CCC(=O)Oc1cn(CCc2ccc(F)cc2)c2nc(CC)n3c4ccccc4nc3c12.
What is the InChIKey of [8-ethyl-5-[2-(4-fluorophenyl)ethyl]-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] propanoate?
The InChIKey is SOTKPOSOVCXZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2/c1-3-21-28-24-23(25-27-18-7-5-6-8-19(18)30(21)25)20(32-22(31)4-2)15-29(24)14-13-16-9-11-17(26)12-10-16/h5-12,15H,3-4,13-14H2,1-2H3.
What are the key properties of [8-ethyl-5-[2-(4-fluorophenyl)ethyl]-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] propanoate?
[8-ethyl-5-[2-(4-fluorophenyl)ethyl]-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] propanoate has a molecular weight of 430.48 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-ethyl-5-[2-(4-fluorophenyl)ethyl]-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] propanoate is sourced from PubChem (CID 4596863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).