4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

C22H31FN4O2 — CID 45164137

IUPAC4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
SMILESCc1c(CN2CC(=O)N(CC(C)C)CC(OCc3ccccc3F)C2)cnn1C
InChIInChI=1S/C22H31FN4O2/c1-16(2)10-27-13-20(29-15-18-7-5-6-8-21(18)23)12-26(14-22(27)28)11-19-9-24-25(4)17(19)3/h5-9,16,20H,10-15H2,1-4H3
InChIKeyISVBRCLUGMCZLX-UHFFFAOYSA-N
MW402.51 g/mol
LogP2.75
Rot. Bonds7

About 4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one (PubChem CID 45164137) has the molecular formula C22H31FN4O2 and a molecular weight of 402.51 g/mol. Its IUPAC name is 4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
PubChem CID45164137
Molecular FormulaC22H31FN4O2
Molecular Weight402.51 g/mol
Exact Mass402.24
IUPAC Name4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
SMILESCc1c(CN2CC(=O)N(CC(C)C)CC(OCc3ccccc3F)C2)cnn1C
InChIInChI=1S/C22H31FN4O2/c1-16(2)10-27-13-20(29-15-18-7-5-6-8-21(18)23)12-26(14-22(27)28)11-19-9-24-25(4)17(19)3/h5-9,16,20H,10-15H2,1-4H3
InChIKeyISVBRCLUGMCZLX-UHFFFAOYSA-N
XLogP2.75
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(cyclopropanecarbonyl)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45164304
(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
4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 45165363
N-[2-[6-[(2-fluorophenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
CID 45160202
6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-2-one
CID 45162951
6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-1,4-diazepan-2-one
CID 45162751
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
4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methyl-1-(2-methylsulfanylphenyl)piperazin-2-one
CID 118757677
4-[3-(2-ethylimidazol-1-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45164989
1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one
CID 45163509
(6R)-4-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 28739133

Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one?
The IUPAC name of 4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one (CID 45164137) is 4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one is Cc1c(CN2CC(=O)N(CC(C)C)CC(OCc3ccccc3F)C2)cnn1C.
What is the InChIKey of 4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one?
The InChIKey is ISVBRCLUGMCZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O2/c1-16(2)10-27-13-20(29-15-18-7-5-6-8-21(18)23)12-26(14-22(27)28)11-19-9-24-25(4)17(19)3/h5-9,16,20H,10-15H2,1-4H3.
What are the key properties of 4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one?
4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one has a molecular weight of 402.51 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45164137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).