1-N'-[3-fluoro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,8a-dihydroquinolin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide

C36H41F2N5O5 — CID 130444053

IUPAC1-N'-[3-fluoro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,8a-dihydroquinolin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide
SMILESCOC1=CC2=C(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CCC4)cc3F)C=CNC2C=C1OCCCN1CCN(C)CC1
InChIInChI=1S/C36H41F2N5O5/c1-42-16-18-43(19-17-42)15-4-20-47-33-23-29-27(22-32(33)46-2)30(11-14-39-29)48-31-10-9-26(21-28(31)38)41-35(45)36(12-3-13-36)34(44)40-25-7-5-24(37)6-8-25/h5-11,14,21-23,29,39H,3-4,12-13,15-20H2,1-2H3,(H,40,44)(H,41,45)
InChIKeyIISSMNJXMLYIJZ-UHFFFAOYSA-N
MW661.75 g/mol
LogP4.91
Rot. Bonds12

About 1-N'-[3-fluoro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,8a-dihydroquinolin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,8a-dihydroquinolin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide (PubChem CID 130444053) has the molecular formula C36H41F2N5O5 and a molecular weight of 661.75 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,8a-dihydroquinolin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[3-fluoro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,8a-dihydroquinolin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide
PubChem CID130444053
Molecular FormulaC36H41F2N5O5
Molecular Weight661.75 g/mol
Exact Mass661.31
IUPAC Name1-N'-[3-fluoro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,8a-dihydroquinolin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide
SMILESCOC1=CC2=C(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CCC4)cc3F)C=CNC2C=C1OCCCN1CCN(C)CC1
InChIInChI=1S/C36H41F2N5O5/c1-42-16-18-43(19-17-42)15-4-20-47-33-23-29-27(22-32(33)46-2)30(11-14-39-29)48-31-10-9-26(21-28(31)38)41-35(45)36(12-3-13-36)34(44)40-25-7-5-24(37)6-8-25/h5-11,14,21-23,29,39H,3-4,12-13,15-20H2,1-2H3,(H,40,44)(H,41,45)
InChIKeyIISSMNJXMLYIJZ-UHFFFAOYSA-N
XLogP4.91
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.75
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-N'-[3-fluoro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,8a-dihydroquinolin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide with MolForge

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Related Compounds

2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one
CID 18380742
2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one
CID 18380825
N-[(2S)-1-[4-(2-fluorophenoxy)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-oxo-4H-quinoxaline-2-carboxamide
CID 44242719
N-[(2S)-1-[4-(3-fluorophenoxy)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-oxo-4H-quinoxaline-2-carboxamide
CID 44242787
N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-oxo-4H-quinoxaline-2-carboxamide
CID 44242788
N-[(2S)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-oxo-4H-quinoxaline-2-carboxamide
CID 44242790
N-[(2S)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-oxo-4H-quinoxaline-2-carboxamide
CID 44242791
(2S)-2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one
CID 53762523
(2R)-2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one
CID 53859623
(2S)-2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one
CID 59959715
N-benzyl-N-cyclopropyl-1-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]piperazine-2-carboxamide
CID 69397875
1-(2-((S)-3-(benzyloxy)-1-(4-(4-fluorophenoxy)phenylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)-N,N-diethylpiperidine-3-carboxamide
CID 70641235

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,8a-dihydroquinolin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[3-fluoro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,8a-dihydroquinolin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide (CID 130444053) is 1-N'-[3-fluoro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,8a-dihydroquinolin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[3-fluoro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,8a-dihydroquinolin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[3-fluoro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,8a-dihydroquinolin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide is COC1=CC2=C(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CCC4)cc3F)C=CNC2C=C1OCCCN1CCN(C)CC1.
What is the InChIKey of 1-N'-[3-fluoro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,8a-dihydroquinolin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide?
The InChIKey is IISSMNJXMLYIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F2N5O5/c1-42-16-18-43(19-17-42)15-4-20-47-33-23-29-27(22-32(33)46-2)30(11-14-39-29)48-31-10-9-26(21-28(31)38)41-35(45)36(12-3-13-36)34(44)40-25-7-5-24(37)6-8-25/h5-11,14,21-23,29,39H,3-4,12-13,15-20H2,1-2H3,(H,40,44)(H,41,45).
What are the key properties of 1-N'-[3-fluoro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,8a-dihydroquinolin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide?
1-N'-[3-fluoro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,8a-dihydroquinolin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide has a molecular weight of 661.75 g/mol, XLogP of 4.91, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-fluoro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,8a-dihydroquinolin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide is sourced from PubChem (CID 130444053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).