(6S)-4-prop-2-enyl-1-(pyridine-4-carbonyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one

C26H26N4O2 — CID 92548386

IUPAC(6S)-4-prop-2-enyl-1-(pyridine-4-carbonyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESC=CCN1CCN(C(=O)c2ccncc2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O
InChIInChI=1S/C26H26N4O2/c1-2-15-29-16-17-30(25(31)23-9-13-28-14-10-23)19-24(26(29)32)18-20-3-5-21(6-4-20)22-7-11-27-12-8-22/h2-14,24H,1,15-19H2/t24-/m0/s1
InChIKeyFTUMRBPZDMLJSW-DEOSSOPVSA-N
MW426.52 g/mol
LogP3.47
Rot. Bonds6

About (6S)-4-prop-2-enyl-1-(pyridine-4-carbonyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one

(6S)-4-prop-2-enyl-1-(pyridine-4-carbonyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92548386) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is (6S)-4-prop-2-enyl-1-(pyridine-4-carbonyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-4-prop-2-enyl-1-(pyridine-4-carbonyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92548386
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name(6S)-4-prop-2-enyl-1-(pyridine-4-carbonyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESC=CCN1CCN(C(=O)c2ccncc2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O
InChIInChI=1S/C26H26N4O2/c1-2-15-29-16-17-30(25(31)23-9-13-28-14-10-23)19-24(26(29)32)18-20-3-5-21(6-4-20)22-7-11-27-12-8-22/h2-14,24H,1,15-19H2/t24-/m0/s1
InChIKeyFTUMRBPZDMLJSW-DEOSSOPVSA-N
XLogP3.47
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
(6R)-6-[[3-(2-methylphenyl)phenyl]methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
CID 95850786
(6S)-4-propyl-1-(pyridine-4-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587068
6-[[4-(2-fluorophenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 110230668
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
(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
(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
1-(3-fluorobenzoyl)-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230362
(6S)-4-prop-2-enyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548354
(3S)-1-prop-2-enyl-4-(pyridine-4-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 124981099
(6S)-1-(cyclopentanecarbonyl)-4-prop-2-enyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548518

Frequently Asked Questions

What is the IUPAC name of (6S)-4-prop-2-enyl-1-(pyridine-4-carbonyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-4-prop-2-enyl-1-(pyridine-4-carbonyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92548386) is (6S)-4-prop-2-enyl-1-(pyridine-4-carbonyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-4-prop-2-enyl-1-(pyridine-4-carbonyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-4-prop-2-enyl-1-(pyridine-4-carbonyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is C=CCN1CCN(C(=O)c2ccncc2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O.
What is the InChIKey of (6S)-4-prop-2-enyl-1-(pyridine-4-carbonyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is FTUMRBPZDMLJSW-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-2-15-29-16-17-30(25(31)23-9-13-28-14-10-23)19-24(26(29)32)18-20-3-5-21(6-4-20)22-7-11-27-12-8-22/h2-14,24H,1,15-19H2/t24-/m0/s1.
What are the key properties of (6S)-4-prop-2-enyl-1-(pyridine-4-carbonyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
(6S)-4-prop-2-enyl-1-(pyridine-4-carbonyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 426.52 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-prop-2-enyl-1-(pyridine-4-carbonyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92548386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).