[(E)-(12-prop-2-enoyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene)amino] 2,2,3,3,4,4,5,5,5-nonafluoropentanoate

C23H13F9N2O3 — CID 89151272

IUPAC[(E)-(12-prop-2-enoyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene)amino] 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
SMILESC=CC(=O)c1ccc2c(c1)c1cccc3c1n2CC/C3=N\OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H13F9N2O3/c1-2-17(35)11-6-7-16-14(10-11)12-4-3-5-13-15(8-9-34(16)18(12)13)33-37-19(36)20(24,25)21(26,27)22(28,29)23(30,31)32/h2-7,10H,1,8-9H2/b33-15+
InChIKeyWWHHRYLALWXMFR-ROPCREHHSA-N
MW536.35 g/mol
LogP6.28
Rot. Bonds6

About [(E)-(12-prop-2-enoyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene)amino] 2,2,3,3,4,4,5,5,5-nonafluoropentanoate

[(E)-(12-prop-2-enoyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene)amino] 2,2,3,3,4,4,5,5,5-nonafluoropentanoate (PubChem CID 89151272) has the molecular formula C23H13F9N2O3 and a molecular weight of 536.35 g/mol. Its IUPAC name is [(E)-(12-prop-2-enoyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene)amino] 2,2,3,3,4,4,5,5,5-nonafluoropentanoate.

Molecular Properties

Compound Name[(E)-(12-prop-2-enoyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene)amino] 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
PubChem CID89151272
Molecular FormulaC23H13F9N2O3
Molecular Weight536.35 g/mol
Exact Mass536.08
IUPAC Name[(E)-(12-prop-2-enoyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene)amino] 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
SMILESC=CC(=O)c1ccc2c(c1)c1cccc3c1n2CC/C3=N\OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H13F9N2O3/c1-2-17(35)11-6-7-16-14(10-11)12-4-3-5-13-15(8-9-34(16)18(12)13)33-37-19(36)20(24,25)21(26,27)22(28,29)23(30,31)32/h2-7,10H,1,8-9H2/b33-15+
InChIKeyWWHHRYLALWXMFR-ROPCREHHSA-N
XLogP6.28
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.35
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(12-prop-2-enoyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene)amino] 2,2,3,3,4,4,5,5,5-nonafluoropentanoate?
The IUPAC name of [(E)-(12-prop-2-enoyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene)amino] 2,2,3,3,4,4,5,5,5-nonafluoropentanoate (CID 89151272) is [(E)-(12-prop-2-enoyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene)amino] 2,2,3,3,4,4,5,5,5-nonafluoropentanoate.
What is the SMILES notation for [(E)-(12-prop-2-enoyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene)amino] 2,2,3,3,4,4,5,5,5-nonafluoropentanoate?
The canonical SMILES for [(E)-(12-prop-2-enoyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene)amino] 2,2,3,3,4,4,5,5,5-nonafluoropentanoate is C=CC(=O)c1ccc2c(c1)c1cccc3c1n2CC/C3=N\OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(E)-(12-prop-2-enoyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene)amino] 2,2,3,3,4,4,5,5,5-nonafluoropentanoate?
The InChIKey is WWHHRYLALWXMFR-ROPCREHHSA-N. The full InChI is InChI=1S/C23H13F9N2O3/c1-2-17(35)11-6-7-16-14(10-11)12-4-3-5-13-15(8-9-34(16)18(12)13)33-37-19(36)20(24,25)21(26,27)22(28,29)23(30,31)32/h2-7,10H,1,8-9H2/b33-15+.
What are the key properties of [(E)-(12-prop-2-enoyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene)amino] 2,2,3,3,4,4,5,5,5-nonafluoropentanoate?
[(E)-(12-prop-2-enoyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene)amino] 2,2,3,3,4,4,5,5,5-nonafluoropentanoate has a molecular weight of 536.35 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(12-prop-2-enoyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene)amino] 2,2,3,3,4,4,5,5,5-nonafluoropentanoate is sourced from PubChem (CID 89151272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).