4-[[3-(3-fluoro-3-phosphanylazetidine-1-carbonyl)-4-hydroxy-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide

C23H19FN3O6P — CID 145166671

IUPAC4-[[3-(3-fluoro-3-phosphanylazetidine-1-carbonyl)-4-hydroxy-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3cc(O)c4c(C(=O)N5CC(F)(P)C5)coc4c3)c2cc1C(N)=O
InChIInChI=1S/C23H19FN3O6P/c1-31-18-7-15-12(6-13(18)21(25)29)17(2-3-26-15)33-11-4-16(28)20-14(8-32-19(20)5-11)22(30)27-9-23(24,34)10-27/h2-8,28H,9-10,34H2,1H3,(H2,25,29)
InChIKeyAYSOOBRENKRGFO-UHFFFAOYSA-N
MW483.39 g/mol
LogP3.58
Rot. Bonds5

About 4-[[3-(3-fluoro-3-phosphanylazetidine-1-carbonyl)-4-hydroxy-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide

4-[[3-(3-fluoro-3-phosphanylazetidine-1-carbonyl)-4-hydroxy-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 145166671) has the molecular formula C23H19FN3O6P and a molecular weight of 483.39 g/mol. Its IUPAC name is 4-[[3-(3-fluoro-3-phosphanylazetidine-1-carbonyl)-4-hydroxy-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[[3-(3-fluoro-3-phosphanylazetidine-1-carbonyl)-4-hydroxy-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide
PubChem CID145166671
Molecular FormulaC23H19FN3O6P
Molecular Weight483.39 g/mol
Exact Mass483.10
IUPAC Name4-[[3-(3-fluoro-3-phosphanylazetidine-1-carbonyl)-4-hydroxy-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3cc(O)c4c(C(=O)N5CC(F)(P)C5)coc4c3)c2cc1C(N)=O
InChIInChI=1S/C23H19FN3O6P/c1-31-18-7-15-12(6-13(18)21(25)29)17(2-3-26-15)33-11-4-16(28)20-14(8-32-19(20)5-11)22(30)27-9-23(24,34)10-27/h2-8,28H,9-10,34H2,1H3,(H2,25,29)
InChIKeyAYSOOBRENKRGFO-UHFFFAOYSA-N
XLogP3.58
TPSA128.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-fluoro-3-phosphanylazetidine-1-carbonyl)-4-hydroxy-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[[3-(3-fluoro-3-phosphanylazetidine-1-carbonyl)-4-hydroxy-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide (CID 145166671) is 4-[[3-(3-fluoro-3-phosphanylazetidine-1-carbonyl)-4-hydroxy-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[[3-(3-fluoro-3-phosphanylazetidine-1-carbonyl)-4-hydroxy-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[[3-(3-fluoro-3-phosphanylazetidine-1-carbonyl)-4-hydroxy-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3cc(O)c4c(C(=O)N5CC(F)(P)C5)coc4c3)c2cc1C(N)=O.
What is the InChIKey of 4-[[3-(3-fluoro-3-phosphanylazetidine-1-carbonyl)-4-hydroxy-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is AYSOOBRENKRGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN3O6P/c1-31-18-7-15-12(6-13(18)21(25)29)17(2-3-26-15)33-11-4-16(28)20-14(8-32-19(20)5-11)22(30)27-9-23(24,34)10-27/h2-8,28H,9-10,34H2,1H3,(H2,25,29).
What are the key properties of 4-[[3-(3-fluoro-3-phosphanylazetidine-1-carbonyl)-4-hydroxy-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide?
4-[[3-(3-fluoro-3-phosphanylazetidine-1-carbonyl)-4-hydroxy-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 483.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-fluoro-3-phosphanylazetidine-1-carbonyl)-4-hydroxy-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 145166671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).