(6R)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

C32H35FN4O3 — CID 98299506

IUPAC(6R)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
SMILESCc1c(CN2CC(=O)N(CCc3ccccc3)C[C@H](OCc3cccc(F)c3)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C32H35FN4O3/c1-24-30(32(39)37(34(24)2)28-14-7-4-8-15-28)21-35-19-29(40-23-26-12-9-13-27(33)18-26)20-36(31(38)22-35)17-16-25-10-5-3-6-11-25/h3-15,18,29H,16-17,19-23H2,1-2H3/t29-/m1/s1
InChIKeyOCWSCAZBSMOXLD-GDLZYMKVSA-N
MW542.66 g/mol
LogP4.10
Rot. Bonds9

About (6R)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

(6R)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one (PubChem CID 98299506) has the molecular formula C32H35FN4O3 and a molecular weight of 542.66 g/mol. Its IUPAC name is (6R)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
PubChem CID98299506
Molecular FormulaC32H35FN4O3
Molecular Weight542.66 g/mol
Exact Mass542.27
IUPAC Name(6R)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
SMILESCc1c(CN2CC(=O)N(CCc3ccccc3)C[C@H](OCc3cccc(F)c3)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C32H35FN4O3/c1-24-30(32(39)37(34(24)2)28-14-7-4-8-15-28)21-35-19-29(40-23-26-12-9-13-27(33)18-26)20-36(31(38)22-35)17-16-25-10-5-3-6-11-25/h3-15,18,29H,16-17,19-23H2,1-2H3/t29-/m1/s1
InChIKeyOCWSCAZBSMOXLD-GDLZYMKVSA-N
XLogP4.10
TPSA59.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6R)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one with MolForge

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Related Compounds

6-(cyclopropylmethoxy)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 45160814
(6S)-6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26223405
6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45164574
(6R)-6-[(3-fluorophenyl)methoxy]-4-(5-methylpyrazine-2-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26233712
6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45165286
1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45165087
(6R)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-[4-(tetrazol-1-yl)benzoyl]-1,4-diazepan-2-one
CID 26139823
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one
CID 45191932
4-[[(3R)-3-(3-fluoroanilino)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 42311444
4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(3-methylphenyl)methyl]-1,4-diazepan-2-one
CID 122540039
(6S)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one
CID 26228751
1,5-dimethyl-2-phenyl-4-(piperidin-1-ylmethyl)pyrazol-3-one
CID 11507500

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one?
The IUPAC name of (6R)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one (CID 98299506) is (6R)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one?
The canonical SMILES for (6R)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one is Cc1c(CN2CC(=O)N(CCc3ccccc3)C[C@H](OCc3cccc(F)c3)C2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (6R)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one?
The InChIKey is OCWSCAZBSMOXLD-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H35FN4O3/c1-24-30(32(39)37(34(24)2)28-14-7-4-8-15-28)21-35-19-29(40-23-26-12-9-13-27(33)18-26)20-36(31(38)22-35)17-16-25-10-5-3-6-11-25/h3-15,18,29H,16-17,19-23H2,1-2H3/t29-/m1/s1.
What are the key properties of (6R)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one?
(6R)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one has a molecular weight of 542.66 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 98299506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).