6-[(2-fluorophenyl)methoxy]-4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one

C24H33FN4O3 — CID 45160308

IUPAC6-[(2-fluorophenyl)methoxy]-4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
SMILESCC(C)CN1CC(OCc2ccccc2F)CN(C(=O)c2cc(C(C)C)nn2C)CC1=O
InChIInChI=1S/C24H33FN4O3/c1-16(2)11-28-12-19(32-15-18-8-6-7-9-20(18)25)13-29(14-23(28)30)24(31)22-10-21(17(3)4)26-27(22)5/h6-10,16-17,19H,11-15H2,1-5H3
InChIKeyAWTJFUAFGYJECR-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.21
Rot. Bonds7

About 6-[(2-fluorophenyl)methoxy]-4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one

6-[(2-fluorophenyl)methoxy]-4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one (PubChem CID 45160308) has the molecular formula C24H33FN4O3 and a molecular weight of 444.55 g/mol. Its IUPAC name is 6-[(2-fluorophenyl)methoxy]-4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-[(2-fluorophenyl)methoxy]-4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
PubChem CID45160308
Molecular FormulaC24H33FN4O3
Molecular Weight444.55 g/mol
Exact Mass444.25
IUPAC Name6-[(2-fluorophenyl)methoxy]-4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
SMILESCC(C)CN1CC(OCc2ccccc2F)CN(C(=O)c2cc(C(C)C)nn2C)CC1=O
InChIInChI=1S/C24H33FN4O3/c1-16(2)11-28-12-19(32-15-18-8-6-7-9-20(18)25)13-29(14-23(28)30)24(31)22-10-21(17(3)4)26-27(22)5/h6-10,16-17,19H,11-15H2,1-5H3
InChIKeyAWTJFUAFGYJECR-UHFFFAOYSA-N
XLogP3.21
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
CID 26226027
4-(cyclopropanecarbonyl)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45164304
6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-2-one
CID 45162951
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-(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-[3-(2-ethylimidazol-1-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45164989
(6R)-6-[(2-fluorophenyl)methoxy]-4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26147416
6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
CID 45159566
4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45164137
6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45159823
6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1,2-oxazole-5-carbonyl)-1,4-diazepan-2-one
CID 122540047

Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluorophenyl)methoxy]-4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one?
The IUPAC name of 6-[(2-fluorophenyl)methoxy]-4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one (CID 45160308) is 6-[(2-fluorophenyl)methoxy]-4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one.
What is the SMILES notation for 6-[(2-fluorophenyl)methoxy]-4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one?
The canonical SMILES for 6-[(2-fluorophenyl)methoxy]-4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one is CC(C)CN1CC(OCc2ccccc2F)CN(C(=O)c2cc(C(C)C)nn2C)CC1=O.
What is the InChIKey of 6-[(2-fluorophenyl)methoxy]-4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one?
The InChIKey is AWTJFUAFGYJECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O3/c1-16(2)11-28-12-19(32-15-18-8-6-7-9-20(18)25)13-29(14-23(28)30)24(31)22-10-21(17(3)4)26-27(22)5/h6-10,16-17,19H,11-15H2,1-5H3.
What are the key properties of 6-[(2-fluorophenyl)methoxy]-4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one?
6-[(2-fluorophenyl)methoxy]-4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one has a molecular weight of 444.55 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-fluorophenyl)methoxy]-4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45160308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).