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

C26H22F2N2O4 — CID 159963140

IUPAC7-fluoro-6-[3-[[2-fluoro-4-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one
SMILESCc1ccc(-c2ccc(OCC3CN(C(=O)c4cc5c(cc4F)OCC(=O)C5)C3)c(F)c2)cn1
InChIInChI=1S/C26H22F2N2O4/c1-15-2-3-18(10-29-15)17-4-5-24(23(28)8-17)33-13-16-11-30(12-16)26(32)21-7-19-6-20(31)14-34-25(19)9-22(21)27/h2-5,7-10,16H,6,11-14H2,1H3
InChIKeyODOXHIJHFXCDPB-UHFFFAOYSA-N
MW464.47 g/mol
LogP3.99
Rot. Bonds5

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

7-fluoro-6-[3-[[2-fluoro-4-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one (PubChem CID 159963140) has the molecular formula C26H22F2N2O4 and a molecular weight of 464.47 g/mol. Its IUPAC name is 7-fluoro-6-[3-[[2-fluoro-4-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one.

Molecular Properties

Compound Name7-fluoro-6-[3-[[2-fluoro-4-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one
PubChem CID159963140
Molecular FormulaC26H22F2N2O4
Molecular Weight464.47 g/mol
Exact Mass464.15
IUPAC Name7-fluoro-6-[3-[[2-fluoro-4-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one
SMILESCc1ccc(-c2ccc(OCC3CN(C(=O)c4cc5c(cc4F)OCC(=O)C5)C3)c(F)c2)cn1
InChIInChI=1S/C26H22F2N2O4/c1-15-2-3-18(10-29-15)17-4-5-24(23(28)8-17)33-13-16-11-30(12-16)26(32)21-7-19-6-20(31)14-34-25(19)9-22(21)27/h2-5,7-10,16H,6,11-14H2,1H3
InChIKeyODOXHIJHFXCDPB-UHFFFAOYSA-N
XLogP3.99
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[3-[[2-fluoro-4-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one?
The IUPAC name of 7-fluoro-6-[3-[[2-fluoro-4-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one (CID 159963140) is 7-fluoro-6-[3-[[2-fluoro-4-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one.
What is the SMILES notation for 7-fluoro-6-[3-[[2-fluoro-4-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one?
The canonical SMILES for 7-fluoro-6-[3-[[2-fluoro-4-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one is Cc1ccc(-c2ccc(OCC3CN(C(=O)c4cc5c(cc4F)OCC(=O)C5)C3)c(F)c2)cn1.
What is the InChIKey of 7-fluoro-6-[3-[[2-fluoro-4-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one?
The InChIKey is ODOXHIJHFXCDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O4/c1-15-2-3-18(10-29-15)17-4-5-24(23(28)8-17)33-13-16-11-30(12-16)26(32)21-7-19-6-20(31)14-34-25(19)9-22(21)27/h2-5,7-10,16H,6,11-14H2,1H3.
What are the key properties of 7-fluoro-6-[3-[[2-fluoro-4-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one?
7-fluoro-6-[3-[[2-fluoro-4-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one has a molecular weight of 464.47 g/mol, XLogP of 3.99, 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-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one is sourced from PubChem (CID 159963140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).