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

C25H28N4O3 — CID 92548428

IUPAC(6S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESC=CCN1CCN(C(=O)[C@H]2CCC(=O)N2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O
InChIInChI=1S/C25H28N4O3/c1-2-11-28-12-13-29(25(32)22-8-9-23(30)27-22)17-21(24(28)31)15-18-5-3-6-19(14-18)20-7-4-10-26-16-20/h2-7,10,14,16,21-22H,1,8-9,11-13,15,17H2,(H,27,30)/t21-,22+/m0/s1
InChIKeyWZLSYPGFJNQOHA-FCHUYYIVSA-N
MW432.52 g/mol
LogP2.04
Rot. Bonds6

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

(6S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92548428) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is (6S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92548428
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name(6S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESC=CCN1CCN(C(=O)[C@H]2CCC(=O)N2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O
InChIInChI=1S/C25H28N4O3/c1-2-11-28-12-13-29(25(32)22-8-9-23(30)27-22)17-21(24(28)31)15-18-5-3-6-19(14-18)20-7-4-10-26-16-20/h2-7,10,14,16,21-22H,1,8-9,11-13,15,17H2,(H,27,30)/t21-,22+/m0/s1
InChIKeyWZLSYPGFJNQOHA-FCHUYYIVSA-N
XLogP2.04
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6S)-1-[(2S)-oxolane-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548435
1-(3-fluorobenzoyl)-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230362
4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)-1,4-diazepan-5-one
CID 110229944
(6R)-1-[(2R)-oxolane-2-carbonyl]-6-[(3-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one
CID 92548408
(6R)-6-[(3-phenylphenyl)methyl]-1-propanoyl-4-prop-2-enyl-1,4-diazepan-5-one
CID 92585340
(6S)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[(2S)-oxolane-2-carbonyl]-4-prop-2-enyl-1,4-diazepan-5-one
CID 92548400
4-(cyclopentanecarbonyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110088291
(6S)-4-ethyl-1-(pyridine-4-carbonyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591520
1-(5-oxopyrrolidine-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229855
(6S)-1-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92607762
1-(1-methyl-5-oxopyrrolidine-3-carbonyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230164
(3R)-4-(3-methylbutanoyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 95812055

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92548428) is (6S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is C=CCN1CCN(C(=O)[C@H]2CCC(=O)N2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O.
What is the InChIKey of (6S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is WZLSYPGFJNQOHA-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-2-11-28-12-13-29(25(32)22-8-9-23(30)27-22)17-21(24(28)31)15-18-5-3-6-19(14-18)20-7-4-10-26-16-20/h2-7,10,14,16,21-22H,1,8-9,11-13,15,17H2,(H,27,30)/t21-,22+/m0/s1.
What are the key properties of (6S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
(6S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 432.52 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92548428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).