1-(2-bromo-4-fluorophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea

C32H32BrF2N5O4 — CID 127026487

IUPAC1-(2-bromo-4-fluorophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea
SMILESCOc1cc2c(Oc3ccc(/C=N/NC(=O)Nc4ccc(F)cc4Br)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C32H32BrF2N5O4/c1-42-30-18-23-27(19-31(30)43-15-5-14-40-12-3-2-4-13-40)36-11-10-28(23)44-29-9-6-21(16-25(29)35)20-37-39-32(41)38-26-8-7-22(34)17-24(26)33/h6-11,16-20H,2-5,12-15H2,1H3,(H2,38,39,41)/b37-20+
InChIKeyRFSFERVTXDLRGK-HASSKWOGSA-N
MW668.54 g/mol
LogP7.49
Rot. Bonds11

About 1-(2-bromo-4-fluorophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea

1-(2-bromo-4-fluorophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea (PubChem CID 127026487) has the molecular formula C32H32BrF2N5O4 and a molecular weight of 668.54 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea
PubChem CID127026487
Molecular FormulaC32H32BrF2N5O4
Molecular Weight668.54 g/mol
Exact Mass667.16
IUPAC Name1-(2-bromo-4-fluorophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea
SMILESCOc1cc2c(Oc3ccc(/C=N/NC(=O)Nc4ccc(F)cc4Br)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C32H32BrF2N5O4/c1-42-30-18-23-27(19-31(30)43-15-5-14-40-12-3-2-4-13-40)36-11-10-28(23)44-29-9-6-21(16-25(29)35)20-37-39-32(41)38-26-8-7-22(34)17-24(26)33/h6-11,16-20H,2-5,12-15H2,1H3,(H2,38,39,41)/b37-20+
InChIKeyRFSFERVTXDLRGK-HASSKWOGSA-N
XLogP7.49
TPSA97.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.54
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea (CID 127026487) is 1-(2-bromo-4-fluorophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea is COc1cc2c(Oc3ccc(/C=N/NC(=O)Nc4ccc(F)cc4Br)cc3F)ccnc2cc1OCCCN1CCCCC1.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea?
The InChIKey is RFSFERVTXDLRGK-HASSKWOGSA-N. The full InChI is InChI=1S/C32H32BrF2N5O4/c1-42-30-18-23-27(19-31(30)43-15-5-14-40-12-3-2-4-13-40)36-11-10-28(23)44-29-9-6-21(16-25(29)35)20-37-39-32(41)38-26-8-7-22(34)17-24(26)33/h6-11,16-20H,2-5,12-15H2,1H3,(H2,38,39,41)/b37-20+.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea?
1-(2-bromo-4-fluorophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea has a molecular weight of 668.54 g/mol, XLogP of 7.49, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea is sourced from PubChem (CID 127026487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).