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

C25H29N3O3 — CID 92548435

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

(6S)-1-[(2S)-oxolane-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92548435) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (6S)-1-[(2S)-oxolane-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: (6S)-1-[(2S)-oxolane-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
• PubChem CID: 92548435
• Molecular Formula: C25H29N3O3
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.22
• IUPAC Name: (6S)-1-[(2S)-oxolane-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
• SMILES: C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O
• InChI: InChI=1S/C25H29N3O3/c1-2-11-27-12-13-28(25(30)23-9-5-14-31-23)18-22(24(27)29)16-19-6-3-7-20(15-19)21-8-4-10-26-17-21/h2-4,6-8,10,15,17,22-23H,1,5,9,11-14,16,18H2/t22-,23-/m0/s1
• InChIKey: WCCZLAHRYUAVRY-GOTSBHOMSA-N
• XLogP: 2.94
• TPSA: 62.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(2S)-oxolane-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?

The IUPAC name of (6S)-1-[(2S)-oxolane-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92548435) is (6S)-1-[(2S)-oxolane-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-[(2S)-oxolane-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?

The canonical SMILES for (6S)-1-[(2S)-oxolane-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O.

What is the InChIKey of (6S)-1-[(2S)-oxolane-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?

The InChIKey is WCCZLAHRYUAVRY-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-2-11-27-12-13-28(25(30)23-9-5-14-31-23)18-22(24(27)29)16-19-6-3-7-20(15-19)21-8-4-10-26-17-21/h2-4,6-8,10,15,17,22-23H,1,5,9,11-14,16,18H2/t22-,23-/m0/s1.

What are the key properties of (6S)-1-[(2S)-oxolane-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?

(6S)-1-[(2S)-oxolane-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 419.53 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-1-[(2S)-oxolane-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92548435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).