5-(2-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylic acid

C25H27FN4O6 — CID 166721852

IUPAC5-(2-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(CC=CCCC(=O)c1ccon1)c1ncc(-c2ccccc2F)n1C(=O)O
InChIInChI=1S/C25H27FN4O6/c1-25(2,3)36-23(32)28-19(11-5-4-6-12-21(31)18-13-14-35-29-18)22-27-15-20(30(22)24(33)34)16-9-7-8-10-17(16)26/h4-5,7-10,13-15,19H,6,11-12H2,1-3H3,(H,28,32)(H,33,34)
InChIKeyGJWNKJZNRGJIMY-UHFFFAOYSA-N
MW498.51 g/mol
LogP5.38
Rot. Bonds9

About 5-(2-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylic acid

5-(2-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylic acid (PubChem CID 166721852) has the molecular formula C25H27FN4O6 and a molecular weight of 498.51 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylic acid.

Molecular Properties

Compound Name5-(2-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylic acid
PubChem CID166721852
Molecular FormulaC25H27FN4O6
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name5-(2-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(CC=CCCC(=O)c1ccon1)c1ncc(-c2ccccc2F)n1C(=O)O
InChIInChI=1S/C25H27FN4O6/c1-25(2,3)36-23(32)28-19(11-5-4-6-12-21(31)18-13-14-35-29-18)22-27-15-20(30(22)24(33)34)16-9-7-8-10-17(16)26/h4-5,7-10,13-15,19H,6,11-12H2,1-3H3,(H,28,32)(H,33,34)
InChIKeyGJWNKJZNRGJIMY-UHFFFAOYSA-N
XLogP5.38
TPSA136.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-fluorophenyl)-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate
CID 146317302
tert-butyl 4-(2-fluorophenyl)-2-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(1,2-oxazol-3-yl)-8-oxooct-4-en-2-yl]imidazole-1-carboxylate
CID 146317495
tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-4-methyl-2,6-dioxo-3-(pyridin-3-ylmethyl)pyrimidin-1-yl]-1-phenylethyl]carbamate
CID 11398442
tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-3,4-dimethyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
CID 59085006
tert-butyl N-[(1S)-2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)oxy]-1-(2-fluorophenyl)ethyl]carbamate
CID 171592804
tert-butyl N-[(1R)-1,4-diphenylbut-3-enyl]carbamate
CID 148820696
tert-butyl 4-(2-ethyl-1-oxoisoquinolin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate
CID 166721885
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 10990388
tert-butyl N-[(1S)-2-[3-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
CID 66602218
(2R,3S)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176465
(3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7015491

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylic acid?
The IUPAC name of 5-(2-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylic acid (CID 166721852) is 5-(2-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylic acid.
What is the SMILES notation for 5-(2-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylic acid?
The canonical SMILES for 5-(2-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylic acid is CC(C)(C)OC(=O)NC(CC=CCCC(=O)c1ccon1)c1ncc(-c2ccccc2F)n1C(=O)O.
What is the InChIKey of 5-(2-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylic acid?
The InChIKey is GJWNKJZNRGJIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O6/c1-25(2,3)36-23(32)28-19(11-5-4-6-12-21(31)18-13-14-35-29-18)22-27-15-20(30(22)24(33)34)16-9-7-8-10-17(16)26/h4-5,7-10,13-15,19H,6,11-12H2,1-3H3,(H,28,32)(H,33,34).
What are the key properties of 5-(2-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylic acid?
5-(2-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylic acid has a molecular weight of 498.51 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylic acid is sourced from PubChem (CID 166721852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).