(6S)-4-ethyl-1-[(4-hydroxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

C26H29N3O2 — CID 124989319

About (6S)-4-ethyl-1-[(4-hydroxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

(6S)-4-ethyl-1-[(4-hydroxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 124989319) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (6S)-4-ethyl-1-[(4-hydroxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: (6S)-4-ethyl-1-[(4-hydroxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
• PubChem CID: 124989319
• Molecular Formula: C26H29N3O2
• Molecular Weight: 415.54 g/mol
• Exact Mass: 415.23
• IUPAC Name: (6S)-4-ethyl-1-[(4-hydroxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
• SMILES: CCN1CCN(Cc2ccc(O)cc2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O
• InChI: InChI=1S/C26H29N3O2/c1-2-29-15-14-28(18-20-9-11-24(30)12-10-20)19-23(26(29)31)16-21-6-3-4-8-25(21)22-7-5-13-27-17-22/h3-13,17,23,30H,2,14-16,18-19H2,1H3/t23-/m0/s1
• InChIKey: OTOCTCCIIPZHIM-QHCPKHFHSA-N
• XLogP: 3.98
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.54
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (6S)-4-ethyl-1-[(4-hydroxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (CID 124989319) is (6S)-4-ethyl-1-[(4-hydroxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

What is the SMILES notation for (6S)-4-ethyl-1-[(4-hydroxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?

The canonical SMILES for (6S)-4-ethyl-1-[(4-hydroxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is CCN1CCN(Cc2ccc(O)cc2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O.

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

The InChIKey is OTOCTCCIIPZHIM-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-2-29-15-14-28(18-20-9-11-24(30)12-10-20)19-23(26(29)31)16-21-6-3-4-8-25(21)22-7-5-13-27-17-22/h3-13,17,23,30H,2,14-16,18-19H2,1H3/t23-/m0/s1.

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

(6S)-4-ethyl-1-[(4-hydroxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 415.54 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-ethyl-1-[(4-hydroxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 124989319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).