6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one

C21H18F3NO4 — CID 146818564

IUPAC6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
SMILESCC(Oc1c(F)cccc1F)C1CN(C(=O)c2cc3c(cc2F)OCC(=O)C3)C1
InChIInChI=1S/C21H18F3NO4/c1-11(29-20-16(22)3-2-4-17(20)23)13-8-25(9-13)21(27)15-6-12-5-14(26)10-28-19(12)7-18(15)24/h2-4,6-7,11,13H,5,8-10H2,1H3
InChIKeySBOVMIILDINHJF-UHFFFAOYSA-N
MW405.37 g/mol
LogP3.15
Rot. Bonds4

About 6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one

6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one (PubChem CID 146818564) has the molecular formula C21H18F3NO4 and a molecular weight of 405.37 g/mol. Its IUPAC name is 6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one.

Molecular Properties

Compound Name6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
PubChem CID146818564
Molecular FormulaC21H18F3NO4
Molecular Weight405.37 g/mol
Exact Mass405.12
IUPAC Name6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
SMILESCC(Oc1c(F)cccc1F)C1CN(C(=O)c2cc3c(cc2F)OCC(=O)C3)C1
InChIInChI=1S/C21H18F3NO4/c1-11(29-20-16(22)3-2-4-17(20)23)13-8-25(9-13)21(27)15-6-12-5-14(26)10-28-19(12)7-18(15)24/h2-4,6-7,11,13H,5,8-10H2,1H3
InChIKeySBOVMIILDINHJF-UHFFFAOYSA-N
XLogP3.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226409
6-[3-[1-(4-chloro-2-fluorophenoxy)-2-methoxyethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
CID 159341680
6-[3-[(2,4-dichlorophenyl)methoxy]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
CID 159621255
7-fluoro-6-[3-[(2-methyl-4-pyridin-2-yl-3-pyridinyl)oxymethyl]azetidine-1-carbonyl]-4H-chromen-3-one
CID 148525274
6-[3-[(2-chloro-4-methoxyphenyl)methoxy]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
CID 159877431
6-[3-[[4-chloro-2-(6-methyl-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
CID 152856609
7-fluoro-6-[3-[[2-fluoro-4-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one
CID 159963140
7-fluoro-6-[3-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one
CID 149273395
2-chloro-4-[[1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)azetidin-3-yl]methoxy]benzonitrile
CID 147938992
6-[3-[[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
CID 160770811
7-fluoro-6-[3-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one
CID 158478256
4-[(2-chloro-4-fluorophenoxy)methyl]-1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)piperidine-4-carbonitrile
CID 147859417

Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one?
The IUPAC name of 6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one (CID 146818564) is 6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one.
What is the SMILES notation for 6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one?
The canonical SMILES for 6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one is CC(Oc1c(F)cccc1F)C1CN(C(=O)c2cc3c(cc2F)OCC(=O)C3)C1.
What is the InChIKey of 6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one?
The InChIKey is SBOVMIILDINHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4/c1-11(29-20-16(22)3-2-4-17(20)23)13-8-25(9-13)21(27)15-6-12-5-14(26)10-28-19(12)7-18(15)24/h2-4,6-7,11,13H,5,8-10H2,1H3.
What are the key properties of 6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one?
6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one has a molecular weight of 405.37 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one is sourced from PubChem (CID 146818564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).