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

C25H27N5O3 — CID 110229905

IUPAC6-[[4-(4-methoxyphenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one
SMILESC=CCN1CCN(C(=O)c2ncn[nH]2)CC(Cc2ccc(-c3ccc(OC)cc3)cc2)C1=O
InChIInChI=1S/C25H27N5O3/c1-3-12-29-13-14-30(25(32)23-26-17-27-28-23)16-21(24(29)31)15-18-4-6-19(7-5-18)20-8-10-22(33-2)11-9-20/h3-11,17,21H,1,12-16H2,2H3,(H,26,27,28)
InChIKeyWDASXTIGFXGXLU-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.81
Rot. Bonds7

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

6-[[4-(4-methoxyphenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one (PubChem CID 110229905) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 6-[[4-(4-methoxyphenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name6-[[4-(4-methoxyphenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one
PubChem CID110229905
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name6-[[4-(4-methoxyphenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one
SMILESC=CCN1CCN(C(=O)c2ncn[nH]2)CC(Cc2ccc(-c3ccc(OC)cc3)cc2)C1=O
InChIInChI=1S/C25H27N5O3/c1-3-12-29-13-14-30(25(32)23-26-17-27-28-23)16-21(24(29)31)15-18-4-6-19(7-5-18)20-8-10-22(33-2)11-9-20/h3-11,17,21H,1,12-16H2,2H3,(H,26,27,28)
InChIKeyWDASXTIGFXGXLU-UHFFFAOYSA-N
XLogP2.81
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one
CID 95850747
(6S)-4-prop-2-enyl-1-(pyridine-4-carbonyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548386
(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
6-[(4-phenylphenyl)methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
CID 110229860
6-[[4-(2-fluorophenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 110230668
4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one
CID 110230701
(6S)-1-(2-methylpyrazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92566250
1-(1-methylpyrazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230047
(6S)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-4-propyl-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 136892325
(6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-propanoyl-1,4-diazepan-5-one
CID 95850745
(6R)-6-[[3-(2-methylphenyl)phenyl]methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
CID 95850786
(6R)-6-[(3-phenylphenyl)methyl]-1-propanoyl-4-prop-2-enyl-1,4-diazepan-5-one
CID 92585340

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-methoxyphenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 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) is 6-[[4-(4-methoxyphenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 6-[[4-(4-methoxyphenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 6-[[4-(4-methoxyphenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one is C=CCN1CCN(C(=O)c2ncn[nH]2)CC(Cc2ccc(-c3ccc(OC)cc3)cc2)C1=O.
What is the InChIKey of 6-[[4-(4-methoxyphenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one?
The InChIKey is WDASXTIGFXGXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-3-12-29-13-14-30(25(32)23-26-17-27-28-23)16-21(24(29)31)15-18-4-6-19(7-5-18)20-8-10-22(33-2)11-9-20/h3-11,17,21H,1,12-16H2,2H3,(H,26,27,28).
What are the key properties of 6-[[4-(4-methoxyphenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one?
6-[[4-(4-methoxyphenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one has a molecular weight of 445.52 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-methoxyphenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 110229905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).