10,14-bis(3-chlorophenyl)-12-(4-fluorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane

C28H30Cl2FN3O4 — CID 142769985

IUPAC10,14-bis(3-chlorophenyl)-12-(4-fluorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane
SMILESFc1ccc(N2CN(c3cccc(Cl)c3)COOC3(CCCCC3)OOCN(c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C28H30Cl2FN3O4/c29-22-6-4-8-26(16-22)33-18-32(25-12-10-24(31)11-13-25)19-34(27-9-5-7-23(30)17-27)21-36-38-28(37-35-20-33)14-2-1-3-15-28/h4-13,16-17H,1-3,14-15,18-21H2
InChIKeyPEBKGOJGCPJUGE-UHFFFAOYSA-N
MW562.47 g/mol
LogP7.35
Rot. Bonds3

About 10,14-bis(3-chlorophenyl)-12-(4-fluorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane

10,14-bis(3-chlorophenyl)-12-(4-fluorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane (PubChem CID 142769985) has the molecular formula C28H30Cl2FN3O4 and a molecular weight of 562.47 g/mol. Its IUPAC name is 10,14-bis(3-chlorophenyl)-12-(4-fluorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane.

Molecular Properties

Compound Name10,14-bis(3-chlorophenyl)-12-(4-fluorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane
PubChem CID142769985
Molecular FormulaC28H30Cl2FN3O4
Molecular Weight562.47 g/mol
Exact Mass561.16
IUPAC Name10,14-bis(3-chlorophenyl)-12-(4-fluorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane
SMILESFc1ccc(N2CN(c3cccc(Cl)c3)COOC3(CCCCC3)OOCN(c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C28H30Cl2FN3O4/c29-22-6-4-8-26(16-22)33-18-32(25-12-10-24(31)11-13-25)19-34(27-9-5-7-23(30)17-27)21-36-38-28(37-35-20-33)14-2-1-3-15-28/h4-13,16-17H,1-3,14-15,18-21H2
InChIKeyPEBKGOJGCPJUGE-UHFFFAOYSA-N
XLogP7.35
TPSA46.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.47
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10,14-bis(3-chlorophenyl)-12-(4-fluorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane?
The IUPAC name of 10,14-bis(3-chlorophenyl)-12-(4-fluorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane (CID 142769985) is 10,14-bis(3-chlorophenyl)-12-(4-fluorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane.
What is the SMILES notation for 10,14-bis(3-chlorophenyl)-12-(4-fluorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane?
The canonical SMILES for 10,14-bis(3-chlorophenyl)-12-(4-fluorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane is Fc1ccc(N2CN(c3cccc(Cl)c3)COOC3(CCCCC3)OOCN(c3cccc(Cl)c3)C2)cc1.
What is the InChIKey of 10,14-bis(3-chlorophenyl)-12-(4-fluorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane?
The InChIKey is PEBKGOJGCPJUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2FN3O4/c29-22-6-4-8-26(16-22)33-18-32(25-12-10-24(31)11-13-25)19-34(27-9-5-7-23(30)17-27)21-36-38-28(37-35-20-33)14-2-1-3-15-28/h4-13,16-17H,1-3,14-15,18-21H2.
What are the key properties of 10,14-bis(3-chlorophenyl)-12-(4-fluorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane?
10,14-bis(3-chlorophenyl)-12-(4-fluorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane has a molecular weight of 562.47 g/mol, XLogP of 7.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,14-bis(3-chlorophenyl)-12-(4-fluorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane is sourced from PubChem (CID 142769985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).