1,8-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4,8,11-tetrazacyclotetradecane-5,12-dione

C20H18F8N6O2 — CID 5149417

IUPAC1,8-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4,8,11-tetrazacyclotetradecane-5,12-dione
SMILESO=C1CCN(c2c(F)c(F)nc(F)c2F)CCNC(=O)CCN(c2c(F)c(F)nc(F)c2F)CCN1
InChIInChI=1S/C20H18F8N6O2/c21-11-15(12(22)18(26)31-17(11)25)33-5-1-9(35)29-3-8-34(6-2-10(36)30-4-7-33)16-13(23)19(27)32-20(28)14(16)24/h1-8H2,(H,29,35)(H,30,36)
InChIKeyNGWLZDJGCYDSIM-UHFFFAOYSA-N
MW526.39 g/mol
LogP1.93
Rot. Bonds2

About 1,8-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4,8,11-tetrazacyclotetradecane-5,12-dione

1,8-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4,8,11-tetrazacyclotetradecane-5,12-dione (PubChem CID 5149417) has the molecular formula C20H18F8N6O2 and a molecular weight of 526.39 g/mol. Its IUPAC name is 1,8-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4,8,11-tetrazacyclotetradecane-5,12-dione.

Molecular Properties

Compound Name1,8-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4,8,11-tetrazacyclotetradecane-5,12-dione
PubChem CID5149417
Molecular FormulaC20H18F8N6O2
Molecular Weight526.39 g/mol
Exact Mass526.14
IUPAC Name1,8-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4,8,11-tetrazacyclotetradecane-5,12-dione
SMILESO=C1CCN(c2c(F)c(F)nc(F)c2F)CCNC(=O)CCN(c2c(F)c(F)nc(F)c2F)CCN1
InChIInChI=1S/C20H18F8N6O2/c21-11-15(12(22)18(26)31-17(11)25)33-5-1-9(35)29-3-8-34(6-2-10(36)30-4-7-33)16-13(23)19(27)32-20(28)14(16)24/h1-8H2,(H,29,35)(H,30,36)
InChIKeyNGWLZDJGCYDSIM-UHFFFAOYSA-N
XLogP1.93
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.39
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4,8,11-tetrazacyclotetradecane-5,12-dione?
The IUPAC name of 1,8-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4,8,11-tetrazacyclotetradecane-5,12-dione (CID 5149417) is 1,8-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4,8,11-tetrazacyclotetradecane-5,12-dione.
What is the SMILES notation for 1,8-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4,8,11-tetrazacyclotetradecane-5,12-dione?
The canonical SMILES for 1,8-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4,8,11-tetrazacyclotetradecane-5,12-dione is O=C1CCN(c2c(F)c(F)nc(F)c2F)CCNC(=O)CCN(c2c(F)c(F)nc(F)c2F)CCN1.
What is the InChIKey of 1,8-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4,8,11-tetrazacyclotetradecane-5,12-dione?
The InChIKey is NGWLZDJGCYDSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F8N6O2/c21-11-15(12(22)18(26)31-17(11)25)33-5-1-9(35)29-3-8-34(6-2-10(36)30-4-7-33)16-13(23)19(27)32-20(28)14(16)24/h1-8H2,(H,29,35)(H,30,36).
What are the key properties of 1,8-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4,8,11-tetrazacyclotetradecane-5,12-dione?
1,8-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4,8,11-tetrazacyclotetradecane-5,12-dione has a molecular weight of 526.39 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4,8,11-tetrazacyclotetradecane-5,12-dione is sourced from PubChem (CID 5149417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).