(6S)-4-prop-2-enyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

C26H28N4O — CID 92548354

IUPAC(6S)-4-prop-2-enyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESC=CCN1CCN(Cc2ccncc2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O
InChIInChI=1S/C26H28N4O/c1-2-14-30-16-15-29(19-22-9-12-27-13-10-22)20-25(26(30)31)17-21-5-7-23(8-6-21)24-4-3-11-28-18-24/h2-13,18,25H,1,14-17,19-20H2/t25-/m0/s1
InChIKeyMZVHLWAXRDSOEV-VWLOTQADSA-N
MW412.54 g/mol
LogP3.83
Rot. Bonds7

About (6S)-4-prop-2-enyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

(6S)-4-prop-2-enyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92548354) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is (6S)-4-prop-2-enyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-4-prop-2-enyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92548354
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name(6S)-4-prop-2-enyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESC=CCN1CCN(Cc2ccncc2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O
InChIInChI=1S/C26H28N4O/c1-2-14-30-16-15-29(19-22-9-12-27-13-10-22)20-25(26(30)31)17-21-5-7-23(8-6-21)24-4-3-11-28-18-24/h2-13,18,25H,1,14-17,19-20H2/t25-/m0/s1
InChIKeyMZVHLWAXRDSOEV-VWLOTQADSA-N
XLogP3.83
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(6R)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587097
(6R)-4-ethyl-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591363
6-[(4-phenylphenyl)methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
CID 110229860
(6S)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587255
(6S)-4-prop-2-enyl-1-(pyridine-4-carbonyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548386
(3S,4R)-4-(pyridin-4-ylmethyl)-1-[(4-pyridin-3-ylphenyl)methyl]pyrrolidin-3-ol
CID 162626048
(6S)-4-ethyl-1-[(4-hydroxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124989319
(6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591406
(3S)-4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 124993968
4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110088372
1-(3-fluorobenzoyl)-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230362
(6S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548428

Frequently Asked Questions

What is the IUPAC name of (6S)-4-prop-2-enyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-4-prop-2-enyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92548354) is (6S)-4-prop-2-enyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-4-prop-2-enyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-4-prop-2-enyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is C=CCN1CCN(Cc2ccncc2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O.
What is the InChIKey of (6S)-4-prop-2-enyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is MZVHLWAXRDSOEV-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28N4O/c1-2-14-30-16-15-29(19-22-9-12-27-13-10-22)20-25(26(30)31)17-21-5-7-23(8-6-21)24-4-3-11-28-18-24/h2-13,18,25H,1,14-17,19-20H2/t25-/m0/s1.
What are the key properties of (6S)-4-prop-2-enyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
(6S)-4-prop-2-enyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 412.54 g/mol, XLogP of 3.83, 7 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-(pyridin-4-ylmethyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92548354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).