1'-[4,4-bis(4-fluorophenyl)butyl]-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,3'-piperidine]

C32H33F2N3O — CID 46950218

IUPAC1'-[4,4-bis(4-fluorophenyl)butyl]-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,3'-piperidine]
SMILESCOc1ccc2c(c1)NC1(CCCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)C1)c1cccn1-2
InChIInChI=1S/C32H33F2N3O/c1-38-27-15-16-30-29(21-27)35-32(31-6-3-20-37(30)31)17-4-19-36(22-32)18-2-5-28(23-7-11-25(33)12-8-23)24-9-13-26(34)14-10-24/h3,6-16,20-21,28,35H,2,4-5,17-19,22H2,1H3
InChIKeyBYQTZZHMAJNZDB-UHFFFAOYSA-N
MW513.63 g/mol
LogP7.09
Rot. Bonds7

About 1'-[4,4-bis(4-fluorophenyl)butyl]-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,3'-piperidine]

1'-[4,4-bis(4-fluorophenyl)butyl]-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,3'-piperidine] (PubChem CID 46950218) has the molecular formula C32H33F2N3O and a molecular weight of 513.63 g/mol. Its IUPAC name is 1'-[4,4-bis(4-fluorophenyl)butyl]-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,3'-piperidine].

Molecular Properties

Compound Name1'-[4,4-bis(4-fluorophenyl)butyl]-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,3'-piperidine]
PubChem CID46950218
Molecular FormulaC32H33F2N3O
Molecular Weight513.63 g/mol
Exact Mass513.26
IUPAC Name1'-[4,4-bis(4-fluorophenyl)butyl]-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,3'-piperidine]
SMILESCOc1ccc2c(c1)NC1(CCCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)C1)c1cccn1-2
InChIInChI=1S/C32H33F2N3O/c1-38-27-15-16-30-29(21-27)35-32(31-6-3-20-37(30)31)17-4-19-36(22-32)18-2-5-28(23-7-11-25(33)12-8-23)24-9-13-26(34)14-10-24/h3,6-16,20-21,28,35H,2,4-5,17-19,22H2,1H3
InChIKeyBYQTZZHMAJNZDB-UHFFFAOYSA-N
XLogP7.09
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[4,4-bis(4-fluorophenyl)butyl]-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,3'-piperidine]?
The IUPAC name of 1'-[4,4-bis(4-fluorophenyl)butyl]-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,3'-piperidine] (CID 46950218) is 1'-[4,4-bis(4-fluorophenyl)butyl]-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,3'-piperidine].
What is the SMILES notation for 1'-[4,4-bis(4-fluorophenyl)butyl]-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,3'-piperidine]?
The canonical SMILES for 1'-[4,4-bis(4-fluorophenyl)butyl]-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,3'-piperidine] is COc1ccc2c(c1)NC1(CCCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)C1)c1cccn1-2.
What is the InChIKey of 1'-[4,4-bis(4-fluorophenyl)butyl]-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,3'-piperidine]?
The InChIKey is BYQTZZHMAJNZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N3O/c1-38-27-15-16-30-29(21-27)35-32(31-6-3-20-37(30)31)17-4-19-36(22-32)18-2-5-28(23-7-11-25(33)12-8-23)24-9-13-26(34)14-10-24/h3,6-16,20-21,28,35H,2,4-5,17-19,22H2,1H3.
What are the key properties of 1'-[4,4-bis(4-fluorophenyl)butyl]-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,3'-piperidine]?
1'-[4,4-bis(4-fluorophenyl)butyl]-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,3'-piperidine] has a molecular weight of 513.63 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4,4-bis(4-fluorophenyl)butyl]-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,3'-piperidine] is sourced from PubChem (CID 46950218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).