3,5-difluoro-4-[[2-oxo-3-[[5-(4-quinolin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile

C35H33F2N7O3 — CID 151863696

About 3,5-difluoro-4-[[2-oxo-3-[[5-(4-quinolin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile

3,5-difluoro-4-[[2-oxo-3-[[5-(4-quinolin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile (PubChem CID 151863696) has the molecular formula C35H33F2N7O3 and a molecular weight of 637.69 g/mol. Its IUPAC name is 3,5-difluoro-4-[[2-oxo-3-[[5-(4-quinolin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3,5-difluoro-4-[[2-oxo-3-[[5-(4-quinolin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
• PubChem CID: 151863696
• Molecular Formula: C35H33F2N7O3
• Molecular Weight: 637.69 g/mol
• Exact Mass: 637.26
• IUPAC Name: 3,5-difluoro-4-[[2-oxo-3-[[5-(4-quinolin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
• SMILES: N#Cc1cc(F)c(CN2CCC3(CC2)CN(Cc2ccc(C(=O)N4CCN(c5ccnc6ccccc56)CC4)cn2)C(=O)O3)c(F)c1
• InChI: InChI=1S/C35H33F2N7O3/c36-29-17-24(19-38)18-30(37)28(29)22-41-11-8-35(9-12-41)23-44(34(46)47-35)21-26-6-5-25(20-40-26)33(45)43-15-13-42(14-16-43)32-7-10-39-31-4-2-1-3-27(31)32/h1-7,10,17-18,20H,8-9,11-16,21-23H2
• InChIKey: SLFPQRRUBRIDCK-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 105.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.69
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[2-oxo-3-[[5-(4-quinolin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile?

The IUPAC name of 3,5-difluoro-4-[[2-oxo-3-[[5-(4-quinolin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile (CID 151863696) is 3,5-difluoro-4-[[2-oxo-3-[[5-(4-quinolin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile.

What is the SMILES notation for 3,5-difluoro-4-[[2-oxo-3-[[5-(4-quinolin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile?

The canonical SMILES for 3,5-difluoro-4-[[2-oxo-3-[[5-(4-quinolin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile is N#Cc1cc(F)c(CN2CCC3(CC2)CN(Cc2ccc(C(=O)N4CCN(c5ccnc6ccccc56)CC4)cn2)C(=O)O3)c(F)c1.

What is the InChIKey of 3,5-difluoro-4-[[2-oxo-3-[[5-(4-quinolin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile?

The InChIKey is SLFPQRRUBRIDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F2N7O3/c36-29-17-24(19-38)18-30(37)28(29)22-41-11-8-35(9-12-41)23-44(34(46)47-35)21-26-6-5-25(20-40-26)33(45)43-15-13-42(14-16-43)32-7-10-39-31-4-2-1-3-27(31)32/h1-7,10,17-18,20H,8-9,11-16,21-23H2.

What are the key properties of 3,5-difluoro-4-[[2-oxo-3-[[5-(4-quinolin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile?

3,5-difluoro-4-[[2-oxo-3-[[5-(4-quinolin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile has a molecular weight of 637.69 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-4-[[2-oxo-3-[[5-(4-quinolin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile is sourced from PubChem (CID 151863696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).