4-ethyl-1-[2-(2-oxopyrrolidin-1-yl)acetyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one

C26H31N3O3 — CID 110230403

IUPAC4-ethyl-1-[2-(2-oxopyrrolidin-1-yl)acetyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)CN2CCCC2=O)CC(Cc2cccc(-c3ccccc3)c2)C1=O
InChIInChI=1S/C26H31N3O3/c1-2-27-14-15-29(25(31)19-28-13-7-12-24(28)30)18-23(26(27)32)17-20-8-6-11-22(16-20)21-9-4-3-5-10-21/h3-6,8-11,16,23H,2,7,12-15,17-19H2,1H3
InChIKeyPGNGRVHIEDMYOH-UHFFFAOYSA-N
MW433.55 g/mol
LogP2.83
Rot. Bonds6

About 4-ethyl-1-[2-(2-oxopyrrolidin-1-yl)acetyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one

4-ethyl-1-[2-(2-oxopyrrolidin-1-yl)acetyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 110230403) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 4-ethyl-1-[2-(2-oxopyrrolidin-1-yl)acetyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-ethyl-1-[2-(2-oxopyrrolidin-1-yl)acetyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID110230403
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name4-ethyl-1-[2-(2-oxopyrrolidin-1-yl)acetyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)CN2CCCC2=O)CC(Cc2cccc(-c3ccccc3)c2)C1=O
InChIInChI=1S/C26H31N3O3/c1-2-27-14-15-29(25(31)19-28-13-7-12-24(28)30)18-23(26(27)32)17-20-8-6-11-22(16-20)21-9-4-3-5-10-21/h3-6,8-11,16,23H,2,7,12-15,17-19H2,1H3
InChIKeyPGNGRVHIEDMYOH-UHFFFAOYSA-N
XLogP2.83
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[2-(2-oxopyrrolidin-1-yl)acetyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-ethyl-1-[2-(2-oxopyrrolidin-1-yl)acetyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one (CID 110230403) is 4-ethyl-1-[2-(2-oxopyrrolidin-1-yl)acetyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-ethyl-1-[2-(2-oxopyrrolidin-1-yl)acetyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-ethyl-1-[2-(2-oxopyrrolidin-1-yl)acetyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one is CCN1CCN(C(=O)CN2CCCC2=O)CC(Cc2cccc(-c3ccccc3)c2)C1=O.
What is the InChIKey of 4-ethyl-1-[2-(2-oxopyrrolidin-1-yl)acetyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is PGNGRVHIEDMYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-2-27-14-15-29(25(31)19-28-13-7-12-24(28)30)18-23(26(27)32)17-20-8-6-11-22(16-20)21-9-4-3-5-10-21/h3-6,8-11,16,23H,2,7,12-15,17-19H2,1H3.
What are the key properties of 4-ethyl-1-[2-(2-oxopyrrolidin-1-yl)acetyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one?
4-ethyl-1-[2-(2-oxopyrrolidin-1-yl)acetyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 433.55 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[2-(2-oxopyrrolidin-1-yl)acetyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110230403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).