4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one

C25H27FN4O2 — CID 110230647

IUPAC4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)c2ccnn2C)CC(Cc2ccc(-c3ccccc3F)cc2)C1=O
InChIInChI=1S/C25H27FN4O2/c1-3-29-14-15-30(25(32)23-12-13-27-28(23)2)17-20(24(29)31)16-18-8-10-19(11-9-18)21-6-4-5-7-22(21)26/h4-13,20H,3,14-17H2,1-2H3
InChIKeyDSGILCCEVJZMBN-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.39
Rot. Bonds5

About 4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one

4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one (PubChem CID 110230647) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
PubChem CID110230647
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)c2ccnn2C)CC(Cc2ccc(-c3ccccc3F)cc2)C1=O
InChIInChI=1S/C25H27FN4O2/c1-3-29-14-15-30(25(32)23-12-13-27-28(23)2)17-20(24(29)31)16-18-8-10-19(11-9-18)21-6-4-5-7-22(21)26/h4-13,20H,3,14-17H2,1-2H3
InChIKeyDSGILCCEVJZMBN-UHFFFAOYSA-N
XLogP3.39
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6R)-4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 92591315
6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 110230658
(6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 92591280
4-ethyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 110229987
1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110230416
(6S)-1-(2-methylpyrazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92566250
6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(1H-imidazole-5-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 110076090
(6R)-6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 92601606
6-[[4-(2-fluorophenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 110230668
(6R)-1-(2-methylpyrazole-3-carbonyl)-4-propyl-6-[(3-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587167
(6S)-4-ethyl-6-[(2-phenylphenyl)methyl]-1-(1-propan-2-ylpyrazole-4-carbonyl)-1,4-diazepan-5-one
CID 92591610
4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one
CID 110230701

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one (CID 110230647) is 4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one is CCN1CCN(C(=O)c2ccnn2C)CC(Cc2ccc(-c3ccccc3F)cc2)C1=O.
What is the InChIKey of 4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one?
The InChIKey is DSGILCCEVJZMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-3-29-14-15-30(25(32)23-12-13-27-28(23)2)17-20(24(29)31)16-18-8-10-19(11-9-18)21-6-4-5-7-22(21)26/h4-13,20H,3,14-17H2,1-2H3.
What are the key properties of 4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one?
4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one has a molecular weight of 434.52 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 110230647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).