7-fluoro-6-[3-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one

C25H19F3N2O4 — CID 158478256

IUPAC7-fluoro-6-[3-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one
SMILESO=C1COc2cc(F)c(C(=O)N3CC(COc4ccc(-c5ccnc(F)c5)cc4F)C3)cc2C1
InChIInChI=1S/C25H19F3N2O4/c26-20-9-23-17(5-18(31)13-34-23)6-19(20)25(32)30-10-14(11-30)12-33-22-2-1-15(7-21(22)27)16-3-4-29-24(28)8-16/h1-4,6-9,14H,5,10-13H2
InChIKeyHHEYBZGQAOIIBM-UHFFFAOYSA-N
MW468.43 g/mol
LogP3.82
Rot. Bonds5

About 7-fluoro-6-[3-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one

7-fluoro-6-[3-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one (PubChem CID 158478256) has the molecular formula C25H19F3N2O4 and a molecular weight of 468.43 g/mol. Its IUPAC name is 7-fluoro-6-[3-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one.

Molecular Properties

Compound Name7-fluoro-6-[3-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one
PubChem CID158478256
Molecular FormulaC25H19F3N2O4
Molecular Weight468.43 g/mol
Exact Mass468.13
IUPAC Name7-fluoro-6-[3-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one
SMILESO=C1COc2cc(F)c(C(=O)N3CC(COc4ccc(-c5ccnc(F)c5)cc4F)C3)cc2C1
InChIInChI=1S/C25H19F3N2O4/c26-20-9-23-17(5-18(31)13-34-23)6-19(20)25(32)30-10-14(11-30)12-33-22-2-1-15(7-21(22)27)16-3-4-29-24(28)8-16/h1-4,6-9,14H,5,10-13H2
InChIKeyHHEYBZGQAOIIBM-UHFFFAOYSA-N
XLogP3.82
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[3-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one?
The IUPAC name of 7-fluoro-6-[3-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one (CID 158478256) is 7-fluoro-6-[3-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one.
What is the SMILES notation for 7-fluoro-6-[3-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one?
The canonical SMILES for 7-fluoro-6-[3-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one is O=C1COc2cc(F)c(C(=O)N3CC(COc4ccc(-c5ccnc(F)c5)cc4F)C3)cc2C1.
What is the InChIKey of 7-fluoro-6-[3-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one?
The InChIKey is HHEYBZGQAOIIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O4/c26-20-9-23-17(5-18(31)13-34-23)6-19(20)25(32)30-10-14(11-30)12-33-22-2-1-15(7-21(22)27)16-3-4-29-24(28)8-16/h1-4,6-9,14H,5,10-13H2.
What are the key properties of 7-fluoro-6-[3-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one?
7-fluoro-6-[3-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one has a molecular weight of 468.43 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[3-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one is sourced from PubChem (CID 158478256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).