N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-phenylacetamide

C31H28FN5O5 — CID 22935495

IUPACN-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-phenylacetamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)NC(=O)Cc4ccccc4)cc3F)ccnc2cc1OCCCn1ccnc1
InChIInChI=1S/C31H28FN5O5/c1-40-28-18-23-25(19-29(28)41-15-5-13-37-14-12-33-20-37)34-11-10-26(23)42-27-9-8-22(17-24(27)32)35-31(39)36-30(38)16-21-6-3-2-4-7-21/h2-4,6-12,14,17-20H,5,13,15-16H2,1H3,(H2,35,36,38,39)
InChIKeyVXAAVLJMAFAWDV-UHFFFAOYSA-N
MW569.59 g/mol
LogP5.73
Rot. Bonds11

About N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-phenylacetamide

N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-phenylacetamide (PubChem CID 22935495) has the molecular formula C31H28FN5O5 and a molecular weight of 569.59 g/mol. Its IUPAC name is N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-phenylacetamide
PubChem CID22935495
Molecular FormulaC31H28FN5O5
Molecular Weight569.59 g/mol
Exact Mass569.21
IUPAC NameN-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-phenylacetamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)NC(=O)Cc4ccccc4)cc3F)ccnc2cc1OCCCn1ccnc1
InChIInChI=1S/C31H28FN5O5/c1-40-28-18-23-25(19-29(28)41-15-5-13-37-14-12-33-20-37)34-11-10-26(23)42-27-9-8-22(17-24(27)32)35-31(39)36-30(38)16-21-6-3-2-4-7-21/h2-4,6-12,14,17-20H,5,13,15-16H2,1H3,(H2,35,36,38,39)
InChIKeyVXAAVLJMAFAWDV-UHFFFAOYSA-N
XLogP5.73
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.59
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-fluorophenyl)acetamide
CID 59791950
N-[[3-fluoro-4-[6-methoxy-7-(4-piperidin-1-ylbutoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 59791979
N-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 58249343
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-phenylbutanamide
CID 59791949
N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-fluorophenyl)acetamide
CID 58249580
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-2-ethylbenzamide
CID 59864354
N-[[3-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(3-fluorophenyl)acetamide
CID 58249350
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-2-indazol-1-ylacetamide
CID 11962495
2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide
CID 59791956
N'-benzylsulfonyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-phenylethanimidamide
CID 162674405
N-[[3-hydroxy-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 59864363
N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 59791935

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-phenylacetamide?
The IUPAC name of N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-phenylacetamide (CID 22935495) is N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-phenylacetamide.
What is the SMILES notation for N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-phenylacetamide?
The canonical SMILES for N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-phenylacetamide is COc1cc2c(Oc3ccc(NC(=O)NC(=O)Cc4ccccc4)cc3F)ccnc2cc1OCCCn1ccnc1.
What is the InChIKey of N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-phenylacetamide?
The InChIKey is VXAAVLJMAFAWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O5/c1-40-28-18-23-25(19-29(28)41-15-5-13-37-14-12-33-20-37)34-11-10-26(23)42-27-9-8-22(17-24(27)32)35-31(39)36-30(38)16-21-6-3-2-4-7-21/h2-4,6-12,14,17-20H,5,13,15-16H2,1H3,(H2,35,36,38,39).
What are the key properties of N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-phenylacetamide?
N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-phenylacetamide has a molecular weight of 569.59 g/mol, XLogP of 5.73, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-phenylacetamide is sourced from PubChem (CID 22935495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).