(6R)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one

C26H29FN4O2 — CID 92591431

IUPAC(6R)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)c2cnn(C)c2C)C[C@@H](Cc2cccc(-c3ccc(F)cc3)c2)C1=O
InChIInChI=1S/C26H29FN4O2/c1-4-30-12-13-31(26(33)24-16-28-29(3)18(24)2)17-22(25(30)32)15-19-6-5-7-21(14-19)20-8-10-23(27)11-9-20/h5-11,14,16,22H,4,12-13,15,17H2,1-3H3/t22-/m1/s1
InChIKeyXJWWCBVDSYRAGU-JOCHJYFZSA-N
MW448.54 g/mol
LogP3.70
Rot. Bonds5

About (6R)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one

(6R)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 92591431) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is (6R)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID92591431
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name(6R)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)c2cnn(C)c2C)C[C@@H](Cc2cccc(-c3ccc(F)cc3)c2)C1=O
InChIInChI=1S/C26H29FN4O2/c1-4-30-12-13-31(26(33)24-16-28-29(3)18(24)2)17-22(25(30)32)15-19-6-5-7-21(14-19)20-8-10-23(27)11-9-20/h5-11,14,16,22H,4,12-13,15,17H2,1-3H3/t22-/m1/s1
InChIKeyXJWWCBVDSYRAGU-JOCHJYFZSA-N
XLogP3.70
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6R)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)-1,4-diazepan-5-one
CID 110229938
4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)-1,4-diazepan-5-one
CID 110229944
(6R)-4-ethyl-1-(3-fluorobenzoyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591509
(6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 92591280
(6S)-4-ethyl-1-(pyridine-4-carbonyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591520
1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110230416
4-ethyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230401
4-ethyl-1-(2-methoxyacetyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230396
1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110230409
(6R)-1-(5-methyl-1H-pyrazole-4-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 92586977
(6R)-4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 92591315
4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 110230647

Frequently Asked Questions

What is the IUPAC name of (6R)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of (6R)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one (CID 92591431) is (6R)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6R)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one is CCN1CCN(C(=O)c2cnn(C)c2C)C[C@@H](Cc2cccc(-c3ccc(F)cc3)c2)C1=O.
What is the InChIKey of (6R)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is XJWWCBVDSYRAGU-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-4-30-12-13-31(26(33)24-16-28-29(3)18(24)2)17-22(25(30)32)15-19-6-5-7-21(14-19)20-8-10-23(27)11-9-20/h5-11,14,16,22H,4,12-13,15,17H2,1-3H3/t22-/m1/s1.
What are the key properties of (6R)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one?
(6R)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 448.54 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92591431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).