N-[[3-[3-fluoro-4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

C20H19FN2O4 — CID 57126399

IUPACN-[[3-[3-fluoro-4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCOc1ccc(-c2ccc(C3=CC(CNC(C)=O)ON3)cc2F)ccc1=O
InChIInChI=1S/C20H19FN2O4/c1-12(24)22-11-15-10-18(23-27-15)14-3-6-16(17(21)9-14)13-4-7-19(25)20(26-2)8-5-13/h3-10,15,23H,11H2,1-2H3,(H,22,24)
InChIKeyQRHWBKCYEDBUEA-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.24
Rot. Bonds5

About N-[[3-[3-fluoro-4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

N-[[3-[3-fluoro-4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 57126399) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[3-fluoro-4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
PubChem CID57126399
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC NameN-[[3-[3-fluoro-4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCOc1ccc(-c2ccc(C3=CC(CNC(C)=O)ON3)cc2F)ccc1=O
InChIInChI=1S/C20H19FN2O4/c1-12(24)22-11-15-10-18(23-27-15)14-3-6-16(17(21)9-14)13-4-7-19(25)20(26-2)8-5-13/h3-10,15,23H,11H2,1-2H3,(H,22,24)
InChIKeyQRHWBKCYEDBUEA-UHFFFAOYSA-N
XLogP2.24
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[3-fluoro-4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 57126399) is N-[[3-[3-fluoro-4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[3-fluoro-4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[3-fluoro-4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is COc1ccc(-c2ccc(C3=CC(CNC(C)=O)ON3)cc2F)ccc1=O.
What is the InChIKey of N-[[3-[3-fluoro-4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The InChIKey is QRHWBKCYEDBUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4/c1-12(24)22-11-15-10-18(23-27-15)14-3-6-16(17(21)9-14)13-4-7-19(25)20(26-2)8-5-13/h3-10,15,23H,11H2,1-2H3,(H,22,24).
What are the key properties of N-[[3-[3-fluoro-4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
N-[[3-[3-fluoro-4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 370.38 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-fluoro-4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 57126399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).