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

C26H22ClFN2O4 — CID 160770811

IUPAC6-[3-[[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
SMILESCc1ncccc1-c1cc(Cl)ccc1OCC1CN(C(=O)c2cc3c(cc2F)OCC(=O)C3)C1
InChIInChI=1S/C26H22ClFN2O4/c1-15-20(3-2-6-29-15)21-9-18(27)4-5-24(21)33-13-16-11-30(12-16)26(32)22-8-17-7-19(31)14-34-25(17)10-23(22)28/h2-6,8-10,16H,7,11-14H2,1H3
InChIKeyRZHDIWYIAYJEHU-UHFFFAOYSA-N
MW480.92 g/mol
LogP4.50
Rot. Bonds5

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

6-[3-[[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one (PubChem CID 160770811) has the molecular formula C26H22ClFN2O4 and a molecular weight of 480.92 g/mol. Its IUPAC name is 6-[3-[[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one.

Molecular Properties

Compound Name6-[3-[[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
PubChem CID160770811
Molecular FormulaC26H22ClFN2O4
Molecular Weight480.92 g/mol
Exact Mass480.13
IUPAC Name6-[3-[[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
SMILESCc1ncccc1-c1cc(Cl)ccc1OCC1CN(C(=O)c2cc3c(cc2F)OCC(=O)C3)C1
InChIInChI=1S/C26H22ClFN2O4/c1-15-20(3-2-6-29-15)21-9-18(27)4-5-24(21)33-13-16-11-30(12-16)26(32)22-8-17-7-19(31)14-34-25(17)10-23(22)28/h2-6,8-10,16H,7,11-14H2,1H3
InChIKeyRZHDIWYIAYJEHU-UHFFFAOYSA-N
XLogP4.50
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.92
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one?
The IUPAC name of 6-[3-[[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one (CID 160770811) is 6-[3-[[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one.
What is the SMILES notation for 6-[3-[[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one?
The canonical SMILES for 6-[3-[[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one is Cc1ncccc1-c1cc(Cl)ccc1OCC1CN(C(=O)c2cc3c(cc2F)OCC(=O)C3)C1.
What is the InChIKey of 6-[3-[[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one?
The InChIKey is RZHDIWYIAYJEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O4/c1-15-20(3-2-6-29-15)21-9-18(27)4-5-24(21)33-13-16-11-30(12-16)26(32)22-8-17-7-19(31)14-34-25(17)10-23(22)28/h2-6,8-10,16H,7,11-14H2,1H3.
What are the key properties of 6-[3-[[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one?
6-[3-[[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one has a molecular weight of 480.92 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one is sourced from PubChem (CID 160770811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).