N-[[3-(chloromethyl)-1-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)azetidin-3-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide

C22H24ClFN4O2 — CID 155161504

IUPACN-[[3-(chloromethyl)-1-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)azetidin-3-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(CC(=O)NCC2(CCl)CN(c3nc4cc(F)cnc4o3)C2)cc1
InChIInChI=1S/C22H24ClFN4O2/c1-14(2)16-5-3-15(4-6-16)7-19(29)26-11-22(10-23)12-28(13-22)21-27-18-8-17(24)9-25-20(18)30-21/h3-6,8-9,14H,7,10-13H2,1-2H3,(H,26,29)
InChIKeyPHBQJLRVDYVKTL-UHFFFAOYSA-N
MW430.91 g/mol
LogP3.89
Rot. Bonds7

About N-[[3-(chloromethyl)-1-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)azetidin-3-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide

N-[[3-(chloromethyl)-1-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)azetidin-3-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide (PubChem CID 155161504) has the molecular formula C22H24ClFN4O2 and a molecular weight of 430.91 g/mol. Its IUPAC name is N-[[3-(chloromethyl)-1-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)azetidin-3-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[[3-(chloromethyl)-1-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)azetidin-3-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide
PubChem CID155161504
Molecular FormulaC22H24ClFN4O2
Molecular Weight430.91 g/mol
Exact Mass430.16
IUPAC NameN-[[3-(chloromethyl)-1-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)azetidin-3-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(CC(=O)NCC2(CCl)CN(c3nc4cc(F)cnc4o3)C2)cc1
InChIInChI=1S/C22H24ClFN4O2/c1-14(2)16-5-3-15(4-6-16)7-19(29)26-11-22(10-23)12-28(13-22)21-27-18-8-17(24)9-25-20(18)30-21/h3-6,8-9,14H,7,10-13H2,1-2H3,(H,26,29)
InChIKeyPHBQJLRVDYVKTL-UHFFFAOYSA-N
XLogP3.89
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(chloromethyl)-1-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)azetidin-3-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of N-[[3-(chloromethyl)-1-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)azetidin-3-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide (CID 155161504) is N-[[3-(chloromethyl)-1-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)azetidin-3-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for N-[[3-(chloromethyl)-1-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)azetidin-3-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for N-[[3-(chloromethyl)-1-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)azetidin-3-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(CC(=O)NCC2(CCl)CN(c3nc4cc(F)cnc4o3)C2)cc1.
What is the InChIKey of N-[[3-(chloromethyl)-1-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)azetidin-3-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide?
The InChIKey is PHBQJLRVDYVKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O2/c1-14(2)16-5-3-15(4-6-16)7-19(29)26-11-22(10-23)12-28(13-22)21-27-18-8-17(24)9-25-20(18)30-21/h3-6,8-9,14H,7,10-13H2,1-2H3,(H,26,29).
What are the key properties of N-[[3-(chloromethyl)-1-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)azetidin-3-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide?
N-[[3-(chloromethyl)-1-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)azetidin-3-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide has a molecular weight of 430.91 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(chloromethyl)-1-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)azetidin-3-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 155161504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).