N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

C20H24FN3O4 — CID 57064173

IUPACN-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1C=C(c2ccc(C3=CCCN(C(=O)CO)CC3)c(F)c2)NO1
InChIInChI=1S/C20H24FN3O4/c1-13(26)22-11-16-10-19(23-28-16)15-4-5-17(18(21)9-15)14-3-2-7-24(8-6-14)20(27)12-25/h3-5,9-10,16,23,25H,2,6-8,11-12H2,1H3,(H,22,26)
InChIKeyZPUSVIWRIFONSV-UHFFFAOYSA-N
MW389.43 g/mol
LogP1.20
Rot. Bonds5

About N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 57064173) has the molecular formula C20H24FN3O4 and a molecular weight of 389.43 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
PubChem CID57064173
Molecular FormulaC20H24FN3O4
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC NameN-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1C=C(c2ccc(C3=CCCN(C(=O)CO)CC3)c(F)c2)NO1
InChIInChI=1S/C20H24FN3O4/c1-13(26)22-11-16-10-19(23-28-16)15-4-5-17(18(21)9-15)14-3-2-7-24(8-6-14)20(27)12-25/h3-5,9-10,16,23,25H,2,6-8,11-12H2,1H3,(H,22,26)
InChIKeyZPUSVIWRIFONSV-UHFFFAOYSA-N
XLogP1.20
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide with MolForge

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Related Compounds

N-[[3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 56987105
N-[[3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57076181
N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57077665
N-[[3-(3,4-difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57079825
N-[[3-[3,5-difluoro-4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57081299
N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57091107
2-[3-[4-[5-(Acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid
CID 57105668
N-[[3-(3,4,5-trifluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57124880
N-[[3-[3-fluoro-4-(1-formylazetidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57125117
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
N-[[3-[4-(3,6-dihydro-2H-pyran-4-yl)-3-fluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57194177
N-[[3-(4-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57233056

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 57064173) is N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CC(=O)NCC1C=C(c2ccc(C3=CCCN(C(=O)CO)CC3)c(F)c2)NO1.
What is the InChIKey of N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The InChIKey is ZPUSVIWRIFONSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O4/c1-13(26)22-11-16-10-19(23-28-16)15-4-5-17(18(21)9-15)14-3-2-7-24(8-6-14)20(27)12-25/h3-5,9-10,16,23,25H,2,6-8,11-12H2,1H3,(H,22,26).
What are the key properties of N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 389.43 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 57064173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).