4-[3-(2-ethylimidazol-1-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

C24H33FN4O3 — CID 45164989

IUPAC4-[3-(2-ethylimidazol-1-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
SMILESCCc1nccn1CCC(=O)N1CC(=O)N(CC(C)C)CC(OCc2ccccc2F)C1
InChIInChI=1S/C24H33FN4O3/c1-4-22-26-10-12-27(22)11-9-23(30)29-15-20(14-28(13-18(2)3)24(31)16-29)32-17-19-7-5-6-8-21(19)25/h5-8,10,12,18,20H,4,9,11,13-17H2,1-3H3
InChIKeyLBXXFRUEWNLMIQ-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.89
Rot. Bonds9

About 4-[3-(2-ethylimidazol-1-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

4-[3-(2-ethylimidazol-1-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one (PubChem CID 45164989) has the molecular formula C24H33FN4O3 and a molecular weight of 444.55 g/mol. Its IUPAC name is 4-[3-(2-ethylimidazol-1-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[3-(2-ethylimidazol-1-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
PubChem CID45164989
Molecular FormulaC24H33FN4O3
Molecular Weight444.55 g/mol
Exact Mass444.25
IUPAC Name4-[3-(2-ethylimidazol-1-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
SMILESCCc1nccn1CCC(=O)N1CC(=O)N(CC(C)C)CC(OCc2ccccc2F)C1
InChIInChI=1S/C24H33FN4O3/c1-4-22-26-10-12-27(22)11-9-23(30)29-15-20(14-28(13-18(2)3)24(31)16-29)32-17-19-7-5-6-8-21(19)25/h5-8,10,12,18,20H,4,9,11,13-17H2,1-3H3
InChIKeyLBXXFRUEWNLMIQ-UHFFFAOYSA-N
XLogP2.89
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-1,4-diazepan-2-one
CID 45162751
4-(cyclopropanecarbonyl)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45164304
N-[2-[6-[(2-fluorophenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
CID 45160202
(6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
CID 26226027
6-[(2-fluorophenyl)methoxy]-4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45160308
N-[(2R)-1-[(6R)-6-[(2-fluorophenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 26138206
6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-2-one
CID 45162951
6-[(3,5-dimethoxyphenyl)methoxy]-4-[3-(2-ethylimidazol-1-yl)propanoyl]-1-propan-2-yl-1,4-diazepan-2-one
CID 45161788
(6R)-6-[(2-fluorophenyl)methoxy]-4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26147416
3-(2-ethylimidazol-1-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one
CID 70711493
(6S)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepan-2-one
CID 26145530
4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45164137

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethylimidazol-1-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one?
The IUPAC name of 4-[3-(2-ethylimidazol-1-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one (CID 45164989) is 4-[3-(2-ethylimidazol-1-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-[3-(2-ethylimidazol-1-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-[3-(2-ethylimidazol-1-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one is CCc1nccn1CCC(=O)N1CC(=O)N(CC(C)C)CC(OCc2ccccc2F)C1.
What is the InChIKey of 4-[3-(2-ethylimidazol-1-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one?
The InChIKey is LBXXFRUEWNLMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O3/c1-4-22-26-10-12-27(22)11-9-23(30)29-15-20(14-28(13-18(2)3)24(31)16-29)32-17-19-7-5-6-8-21(19)25/h5-8,10,12,18,20H,4,9,11,13-17H2,1-3H3.
What are the key properties of 4-[3-(2-ethylimidazol-1-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one?
4-[3-(2-ethylimidazol-1-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one has a molecular weight of 444.55 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethylimidazol-1-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45164989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).