1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea

C33H37FN4O5 — CID 141472643

IUPAC1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea
SMILESCOc1cc2c(Oc3ccc(NC(=O)Nc4ccc(C(C)C)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C33H37FN4O5/c1-22(2)23-5-7-24(8-6-23)36-33(39)37-25-9-10-30(27(34)19-25)43-29-11-12-35-28-21-32(31(40-3)20-26(28)29)42-16-4-13-38-14-17-41-18-15-38/h5-12,19-22H,4,13-18H2,1-3H3,(H2,36,37,39)
InChIKeySMZPDSDSEGUGED-UHFFFAOYSA-N
MW588.68 g/mol
LogP7.04
Rot. Bonds11

About 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea

1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 141472643) has the molecular formula C33H37FN4O5 and a molecular weight of 588.68 g/mol. Its IUPAC name is 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea
PubChem CID141472643
Molecular FormulaC33H37FN4O5
Molecular Weight588.68 g/mol
Exact Mass588.27
IUPAC Name1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea
SMILESCOc1cc2c(Oc3ccc(NC(=O)Nc4ccc(C(C)C)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C33H37FN4O5/c1-22(2)23-5-7-24(8-6-23)36-33(39)37-25-9-10-30(27(34)19-25)43-29-11-12-35-28-21-32(31(40-3)20-26(28)29)42-16-4-13-38-14-17-41-18-15-38/h5-12,19-22H,4,13-18H2,1-3H3,(H2,36,37,39)
InChIKeySMZPDSDSEGUGED-UHFFFAOYSA-N
XLogP7.04
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.68
LogP ≤ 57.04
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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Related Compounds

1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea
CID 141472646
1-N'-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;hydrate
CID 53385812
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide
CID 56846737
1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]urea
CID 10348434
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-phenylbutanamide
CID 59791949
4-bromo-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide
CID 56846738
1-[(E)-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]-3-(3-fluorophenyl)urea
CID 72723925
N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-fluorophenyl)acetamide
CID 58249580
1-(4-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-oxopyrrolidine-3-carboxamide
CID 24864513
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide
CID 170694445
1-(3-bromophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea
CID 71678359
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 24866828

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-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea (CID 141472643) is 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea is COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(C(C)C)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is SMZPDSDSEGUGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O5/c1-22(2)23-5-7-24(8-6-23)36-33(39)37-25-9-10-30(27(34)19-25)43-29-11-12-35-28-21-32(31(40-3)20-26(28)29)42-16-4-13-38-14-17-41-18-15-38/h5-12,19-22H,4,13-18H2,1-3H3,(H2,36,37,39).
What are the key properties of 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea?
1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 588.68 g/mol, XLogP of 7.04, 11 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-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 141472643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).