1-(4-fluorophenyl)-N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)methanamine

C32H40FNO8 — CID 11104566

IUPAC1-(4-fluorophenyl)-N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)methanamine
SMILESFc1ccc(CNCc2ccc3c(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)cc1
InChIInChI=1S/C32H40FNO8/c33-28-8-5-26(6-9-28)24-34-25-27-7-10-31-32(23-27)42-22-18-38-14-13-36-16-20-40-30-4-2-1-3-29(30)39-19-15-35-11-12-37-17-21-41-31/h1-10,23,34H,11-22,24-25H2
InChIKeyXJGZQMQPCKOZBF-UHFFFAOYSA-N
MW585.67 g/mol
LogP4.41
Rot. Bonds4

About 1-(4-fluorophenyl)-N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)methanamine

1-(4-fluorophenyl)-N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)methanamine (PubChem CID 11104566) has the molecular formula C32H40FNO8 and a molecular weight of 585.67 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)methanamine
PubChem CID11104566
Molecular FormulaC32H40FNO8
Molecular Weight585.67 g/mol
Exact Mass585.27
IUPAC Name1-(4-fluorophenyl)-N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)methanamine
SMILESFc1ccc(CNCc2ccc3c(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)cc1
InChIInChI=1S/C32H40FNO8/c33-28-8-5-26(6-9-28)24-34-25-27-7-10-31-32(23-27)42-22-18-38-14-13-36-16-20-40-30-4-2-1-3-29(30)39-19-15-35-11-12-37-17-21-41-31/h1-10,23,34H,11-22,24-25H2
InChIKeyXJGZQMQPCKOZBF-UHFFFAOYSA-N
XLogP4.41
TPSA85.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.67
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(4-fluorophenyl)-N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)methanamine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)methanamine?
The IUPAC name of 1-(4-fluorophenyl)-N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)methanamine (CID 11104566) is 1-(4-fluorophenyl)-N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)methanamine.
What is the SMILES notation for 1-(4-fluorophenyl)-N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)methanamine?
The canonical SMILES for 1-(4-fluorophenyl)-N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)methanamine is Fc1ccc(CNCc2ccc3c(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)methanamine?
The InChIKey is XJGZQMQPCKOZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FNO8/c33-28-8-5-26(6-9-28)24-34-25-27-7-10-31-32(23-27)42-22-18-38-14-13-36-16-20-40-30-4-2-1-3-29(30)39-19-15-35-11-12-37-17-21-41-31/h1-10,23,34H,11-22,24-25H2.
What are the key properties of 1-(4-fluorophenyl)-N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)methanamine?
1-(4-fluorophenyl)-N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)methanamine has a molecular weight of 585.67 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)methanamine is sourced from PubChem (CID 11104566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).