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

C24H33FN4O3 — CID 45159726

IUPAC6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(1-methyl-3-propylpyrazole-5-carbonyl)-1,4-diazepan-2-one
SMILESCCCc1cc(C(=O)N2CC(=O)N(CC(C)C)CC(OCc3ccccc3F)C2)n(C)n1
InChIInChI=1S/C24H33FN4O3/c1-5-8-19-11-22(27(4)26-19)24(31)29-14-20(13-28(12-17(2)3)23(30)15-29)32-16-18-9-6-7-10-21(18)25/h6-7,9-11,17,20H,5,8,12-16H2,1-4H3
InChIKeyDBSBKMQYRRCPGV-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.04
Rot. Bonds8

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

6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(1-methyl-3-propylpyrazole-5-carbonyl)-1,4-diazepan-2-one (PubChem CID 45159726) has the molecular formula C24H33FN4O3 and a molecular weight of 444.55 g/mol. Its IUPAC name is 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(1-methyl-3-propylpyrazole-5-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(1-methyl-3-propylpyrazole-5-carbonyl)-1,4-diazepan-2-one
PubChem CID45159726
Molecular FormulaC24H33FN4O3
Molecular Weight444.55 g/mol
Exact Mass444.25
IUPAC Name6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(1-methyl-3-propylpyrazole-5-carbonyl)-1,4-diazepan-2-one
SMILESCCCc1cc(C(=O)N2CC(=O)N(CC(C)C)CC(OCc3ccccc3F)C2)n(C)n1
InChIInChI=1S/C24H33FN4O3/c1-5-8-19-11-22(27(4)26-19)24(31)29-14-20(13-28(12-17(2)3)23(30)15-29)32-16-18-9-6-7-10-21(18)25/h6-7,9-11,17,20H,5,8,12-16H2,1-4H3
InChIKeyDBSBKMQYRRCPGV-UHFFFAOYSA-N
XLogP3.04
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(1-methyl-3-propylpyrazole-5-carbonyl)-1,4-diazepan-2-one with MolForge

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Related Compounds

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2-methyl-5-phenyl-2H-pyrazole-3-carboxylic acid ((R)-2-fluoro-4-morpholin-2-yl-phenyl)-amide
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N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxamide
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Ethyl 3-phenyl-1-prop-2-enylpyrazole-5-carboxylate
CID 23724292
2-ethyl-N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methylpyrazole-3-carboxamide
CID 45167443
2-(4-Fluorophenyl)-5-[2-(4-fluorophenyl)-2-hydroxyethyl]-4H,5H-pyrazolo[1,5-A]pyrazin-4-one
CID 91889178
US11607396, Example 37
CID 162572374
benzyl 2-(1-(4-fluorophenyl)-4-isopropyl-7-oxo-1H-pyrazolo[3,4-d]pyridazin-6(7H)-yl)acetate
CID 16847118
2-(4-fluorobenzyl)-4-[(1-methyl-1H-pyrazol-5-yl)carbonyl]morpholine
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4-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-2-[3-(trifluoromethyl)benzyl]morpholine
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Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(1-methyl-3-propylpyrazole-5-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(1-methyl-3-propylpyrazole-5-carbonyl)-1,4-diazepan-2-one (CID 45159726) is 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(1-methyl-3-propylpyrazole-5-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(1-methyl-3-propylpyrazole-5-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(1-methyl-3-propylpyrazole-5-carbonyl)-1,4-diazepan-2-one is CCCc1cc(C(=O)N2CC(=O)N(CC(C)C)CC(OCc3ccccc3F)C2)n(C)n1.
What is the InChIKey of 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(1-methyl-3-propylpyrazole-5-carbonyl)-1,4-diazepan-2-one?
The InChIKey is DBSBKMQYRRCPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O3/c1-5-8-19-11-22(27(4)26-19)24(31)29-14-20(13-28(12-17(2)3)23(30)15-29)32-16-18-9-6-7-10-21(18)25/h6-7,9-11,17,20H,5,8,12-16H2,1-4H3.
What are the key properties of 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(1-methyl-3-propylpyrazole-5-carbonyl)-1,4-diazepan-2-one?
6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(1-methyl-3-propylpyrazole-5-carbonyl)-1,4-diazepan-2-one has a molecular weight of 444.55 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(1-methyl-3-propylpyrazole-5-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45159726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).