1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

C25H28N4O3 — CID 45159826

IUPAC1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESCn1ccc(CC(=O)N2CC(=O)N(Cc3ccccc3)CC(OCc3cccnc3)C2)c1
InChIInChI=1S/C25H28N4O3/c1-27-11-9-21(14-27)12-24(30)29-17-23(32-19-22-8-5-10-26-13-22)16-28(25(31)18-29)15-20-6-3-2-4-7-20/h2-11,13-14,23H,12,15-19H2,1H3
InChIKeyYJAHYTCCJWNJHJ-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.42
Rot. Bonds7

About 1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 45159826) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
PubChem CID45159826
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESCn1ccc(CC(=O)N2CC(=O)N(Cc3ccccc3)CC(OCc3cccnc3)C2)c1
InChIInChI=1S/C25H28N4O3/c1-27-11-9-21(14-27)12-24(30)29-17-23(32-19-22-8-5-10-26-13-22)16-28(25(31)18-29)15-20-6-3-2-4-7-20/h2-11,13-14,23H,12,15-19H2,1H3
InChIKeyYJAHYTCCJWNJHJ-UHFFFAOYSA-N
XLogP2.42
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159271
1-benzyl-4-(3-pyrazin-2-ylpropanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45164788
4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45160042
(6S)-1-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26136738
(6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-2-one
CID 26146679
(6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26226669
1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one
CID 45165380
(6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26226187
(6S)-1-benzyl-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26137189
(6R)-1-benzyl-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26137188
(6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26147464
(6S)-4-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26215280

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of 1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (CID 45159826) is 1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for 1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for 1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is Cn1ccc(CC(=O)N2CC(=O)N(Cc3ccccc3)CC(OCc3cccnc3)C2)c1.
What is the InChIKey of 1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is YJAHYTCCJWNJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-27-11-9-21(14-27)12-24(30)29-17-23(32-19-22-8-5-10-26-13-22)16-28(25(31)18-29)15-20-6-3-2-4-7-20/h2-11,13-14,23H,12,15-19H2,1H3.
What are the key properties of 1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 432.52 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 45159826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).