1-benzyl-4-(3-pyrazin-2-ylpropanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

C25H27N5O3 — CID 45164788

IUPAC1-benzyl-4-(3-pyrazin-2-ylpropanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESO=C(CCc1cnccn1)N1CC(=O)N(Cc2ccccc2)CC(OCc2cccnc2)C1
InChIInChI=1S/C25H27N5O3/c31-24(9-8-22-14-27-11-12-28-22)30-17-23(33-19-21-7-4-10-26-13-21)16-29(25(32)18-30)15-20-5-2-1-3-6-20/h1-7,10-14,23H,8-9,15-19H2
InChIKeyGOSLPSRVWRBUSD-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.26
Rot. Bonds8

About 1-benzyl-4-(3-pyrazin-2-ylpropanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

1-benzyl-4-(3-pyrazin-2-ylpropanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 45164788) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-benzyl-4-(3-pyrazin-2-ylpropanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-benzyl-4-(3-pyrazin-2-ylpropanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
PubChem CID45164788
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name1-benzyl-4-(3-pyrazin-2-ylpropanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESO=C(CCc1cnccn1)N1CC(=O)N(Cc2ccccc2)CC(OCc2cccnc2)C1
InChIInChI=1S/C25H27N5O3/c31-24(9-8-22-14-27-11-12-28-22)30-17-23(33-19-21-7-4-10-26-13-21)16-29(25(32)18-30)15-20-5-2-1-3-6-20/h1-7,10-14,23H,8-9,15-19H2
InChIKeyGOSLPSRVWRBUSD-UHFFFAOYSA-N
XLogP2.26
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45160042
6-[(3-methoxyphenyl)methoxy]-4-(3-pyrazin-2-ylpropanoyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45165381
1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159826
1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159271
(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
1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 45159435
1-benzyl-6-(pyridin-2-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one
CID 45159490
(6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26226669
4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45159894
(6S)-4-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26215280
(6S)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
CID 26223777

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(3-pyrazin-2-ylpropanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of 1-benzyl-4-(3-pyrazin-2-ylpropanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (CID 45164788) is 1-benzyl-4-(3-pyrazin-2-ylpropanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for 1-benzyl-4-(3-pyrazin-2-ylpropanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for 1-benzyl-4-(3-pyrazin-2-ylpropanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is O=C(CCc1cnccn1)N1CC(=O)N(Cc2ccccc2)CC(OCc2cccnc2)C1.
What is the InChIKey of 1-benzyl-4-(3-pyrazin-2-ylpropanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is GOSLPSRVWRBUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c31-24(9-8-22-14-27-11-12-28-22)30-17-23(33-19-21-7-4-10-26-13-21)16-29(25(32)18-30)15-20-5-2-1-3-6-20/h1-7,10-14,23H,8-9,15-19H2.
What are the key properties of 1-benzyl-4-(3-pyrazin-2-ylpropanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
1-benzyl-4-(3-pyrazin-2-ylpropanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 445.52 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(3-pyrazin-2-ylpropanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 45164788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).