1-[[4-(1,1-difluorobut-3-enyl)-2-fluorophenyl]methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[5-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-3-yl]quinolin-4-one

C36H35F4N5O2 — CID 143576194

IUPAC1-[[4-(1,1-difluorobut-3-enyl)-2-fluorophenyl]methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[5-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-3-yl]quinolin-4-one
SMILESC=CCC(F)(F)c1ccc(Cn2cc(-c3noc(C(C)(C)c4ccccc4)n3)c(=O)c3cc(F)c(N4CCN(C)CC4)cc32)c(F)c1
InChIInChI=1S/C36H35F4N5O2/c1-5-13-36(39,40)25-12-11-23(28(37)18-25)21-45-22-27(33-41-34(47-42-33)35(2,3)24-9-7-6-8-10-24)32(46)26-19-29(38)31(20-30(26)45)44-16-14-43(4)15-17-44/h5-12,18-20,22H,1,13-17,21H2,2-4H3
InChIKeyWSJPWWLCHSLBKW-UHFFFAOYSA-N
MW645.70 g/mol
LogP7.12
Rot. Bonds9

About 1-[[4-(1,1-difluorobut-3-enyl)-2-fluorophenyl]methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[5-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-3-yl]quinolin-4-one

1-[[4-(1,1-difluorobut-3-enyl)-2-fluorophenyl]methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[5-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-3-yl]quinolin-4-one (PubChem CID 143576194) has the molecular formula C36H35F4N5O2 and a molecular weight of 645.70 g/mol. Its IUPAC name is 1-[[4-(1,1-difluorobut-3-enyl)-2-fluorophenyl]methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[5-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-3-yl]quinolin-4-one.

Molecular Properties

Compound Name1-[[4-(1,1-difluorobut-3-enyl)-2-fluorophenyl]methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[5-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-3-yl]quinolin-4-one
PubChem CID143576194
Molecular FormulaC36H35F4N5O2
Molecular Weight645.70 g/mol
Exact Mass645.27
IUPAC Name1-[[4-(1,1-difluorobut-3-enyl)-2-fluorophenyl]methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[5-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-3-yl]quinolin-4-one
SMILESC=CCC(F)(F)c1ccc(Cn2cc(-c3noc(C(C)(C)c4ccccc4)n3)c(=O)c3cc(F)c(N4CCN(C)CC4)cc32)c(F)c1
InChIInChI=1S/C36H35F4N5O2/c1-5-13-36(39,40)25-12-11-23(28(37)18-25)21-45-22-27(33-41-34(47-42-33)35(2,3)24-9-7-6-8-10-24)32(46)26-19-29(38)31(20-30(26)45)44-16-14-43(4)15-17-44/h5-12,18-20,22H,1,13-17,21H2,2-4H3
InChIKeyWSJPWWLCHSLBKW-UHFFFAOYSA-N
XLogP7.12
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.70
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,1-difluorobut-3-enyl)-2-fluorophenyl]methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[5-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-3-yl]quinolin-4-one?
The IUPAC name of 1-[[4-(1,1-difluorobut-3-enyl)-2-fluorophenyl]methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[5-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-3-yl]quinolin-4-one (CID 143576194) is 1-[[4-(1,1-difluorobut-3-enyl)-2-fluorophenyl]methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[5-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-3-yl]quinolin-4-one.
What is the SMILES notation for 1-[[4-(1,1-difluorobut-3-enyl)-2-fluorophenyl]methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[5-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-3-yl]quinolin-4-one?
The canonical SMILES for 1-[[4-(1,1-difluorobut-3-enyl)-2-fluorophenyl]methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[5-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-3-yl]quinolin-4-one is C=CCC(F)(F)c1ccc(Cn2cc(-c3noc(C(C)(C)c4ccccc4)n3)c(=O)c3cc(F)c(N4CCN(C)CC4)cc32)c(F)c1.
What is the InChIKey of 1-[[4-(1,1-difluorobut-3-enyl)-2-fluorophenyl]methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[5-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-3-yl]quinolin-4-one?
The InChIKey is WSJPWWLCHSLBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F4N5O2/c1-5-13-36(39,40)25-12-11-23(28(37)18-25)21-45-22-27(33-41-34(47-42-33)35(2,3)24-9-7-6-8-10-24)32(46)26-19-29(38)31(20-30(26)45)44-16-14-43(4)15-17-44/h5-12,18-20,22H,1,13-17,21H2,2-4H3.
What are the key properties of 1-[[4-(1,1-difluorobut-3-enyl)-2-fluorophenyl]methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[5-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-3-yl]quinolin-4-one?
1-[[4-(1,1-difluorobut-3-enyl)-2-fluorophenyl]methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[5-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-3-yl]quinolin-4-one has a molecular weight of 645.70 g/mol, XLogP of 7.12, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,1-difluorobut-3-enyl)-2-fluorophenyl]methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[5-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-3-yl]quinolin-4-one is sourced from PubChem (CID 143576194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).