6-[[4-(2-fluorophenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one

C25H25FN4O2 — CID 110230668

IUPAC6-[[4-(2-fluorophenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
SMILESC=CCN1CCN(C(=O)c2ccn[nH]2)CC(Cc2ccc(-c3ccccc3F)cc2)C1=O
InChIInChI=1S/C25H25FN4O2/c1-2-13-29-14-15-30(25(32)23-11-12-27-28-23)17-20(24(29)31)16-18-7-9-19(10-8-18)21-5-3-4-6-22(21)26/h2-12,20H,1,13-17H2,(H,27,28)
InChIKeyCBBAPZHHOURTSO-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.55
Rot. Bonds6

About 6-[[4-(2-fluorophenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one

6-[[4-(2-fluorophenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one (PubChem CID 110230668) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 6-[[4-(2-fluorophenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name6-[[4-(2-fluorophenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
PubChem CID110230668
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name6-[[4-(2-fluorophenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
SMILESC=CCN1CCN(C(=O)c2ccn[nH]2)CC(Cc2ccc(-c3ccccc3F)cc2)C1=O
InChIInChI=1S/C25H25FN4O2/c1-2-13-29-14-15-30(25(32)23-11-12-27-28-23)17-20(24(29)31)16-18-7-9-19(10-8-18)21-5-3-4-6-22(21)26/h2-12,20H,1,13-17H2,(H,27,28)
InChIKeyCBBAPZHHOURTSO-UHFFFAOYSA-N
XLogP3.55
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[(4-phenylphenyl)methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
CID 110229860
(6S)-4-prop-2-enyl-1-(pyridine-4-carbonyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548386
(6R)-6-[(2-phenylphenyl)methyl]-4-propyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 92587217
6-[(2-phenylphenyl)methyl]-4-propyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 110230248
6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(1H-imidazole-5-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 110076090
6-[[4-(4-methoxyphenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one
CID 110229905
4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 110230647
(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
4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110091687
(6R)-6-[(2-phenylphenyl)methyl]-1-propanoyl-4-prop-2-enyl-1,4-diazepan-5-one
CID 92585352
(6R)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 136774828

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-fluorophenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 6-[[4-(2-fluorophenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one (CID 110230668) is 6-[[4-(2-fluorophenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 6-[[4-(2-fluorophenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 6-[[4-(2-fluorophenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one is C=CCN1CCN(C(=O)c2ccn[nH]2)CC(Cc2ccc(-c3ccccc3F)cc2)C1=O.
What is the InChIKey of 6-[[4-(2-fluorophenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one?
The InChIKey is CBBAPZHHOURTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-2-13-29-14-15-30(25(32)23-11-12-27-28-23)17-20(24(29)31)16-18-7-9-19(10-8-18)21-5-3-4-6-22(21)26/h2-12,20H,1,13-17H2,(H,27,28).
What are the key properties of 6-[[4-(2-fluorophenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one?
6-[[4-(2-fluorophenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one has a molecular weight of 432.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2-fluorophenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 110230668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).