1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-methylphenyl)urea

C31H33FN4O5 — CID 141472655

IUPAC1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-methylphenyl)urea
SMILESCOc1cc2c(Oc3ccc(NC(=O)Nc4cccc(C)c4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C31H33FN4O5/c1-21-5-3-6-22(17-21)34-31(37)35-23-7-8-28(25(32)18-23)41-27-9-10-33-26-20-30(29(38-2)19-24(26)27)40-14-4-11-36-12-15-39-16-13-36/h3,5-10,17-20H,4,11-16H2,1-2H3,(H2,34,35,37)
InChIKeyYCKUFUAEVQPEBU-UHFFFAOYSA-N
MW560.63 g/mol
LogP6.23
Rot. Bonds10

About 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-methylphenyl)urea

1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-methylphenyl)urea (PubChem CID 141472655) has the molecular formula C31H33FN4O5 and a molecular weight of 560.63 g/mol. Its IUPAC name is 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-methylphenyl)urea
PubChem CID141472655
Molecular FormulaC31H33FN4O5
Molecular Weight560.63 g/mol
Exact Mass560.24
IUPAC Name1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-methylphenyl)urea
SMILESCOc1cc2c(Oc3ccc(NC(=O)Nc4cccc(C)c4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C31H33FN4O5/c1-21-5-3-6-22(17-21)34-31(37)35-23-7-8-28(25(32)18-23)41-27-9-10-33-26-20-30(29(38-2)19-24(26)27)40-14-4-11-36-12-15-39-16-13-36/h3,5-10,17-20H,4,11-16H2,1-2H3,(H2,34,35,37)
InChIKeyYCKUFUAEVQPEBU-UHFFFAOYSA-N
XLogP6.23
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-methylphenyl)urea (CID 141472655) is 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-methylphenyl)urea is COc1cc2c(Oc3ccc(NC(=O)Nc4cccc(C)c4)cc3F)ccnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-methylphenyl)urea?
The InChIKey is YCKUFUAEVQPEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O5/c1-21-5-3-6-22(17-21)34-31(37)35-23-7-8-28(25(32)18-23)41-27-9-10-33-26-20-30(29(38-2)19-24(26)27)40-14-4-11-36-12-15-39-16-13-36/h3,5-10,17-20H,4,11-16H2,1-2H3,(H2,34,35,37).
What are the key properties of 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-methylphenyl)urea?
1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-methylphenyl)urea has a molecular weight of 560.63 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 141472655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).