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

C28H31N3O5 — CID 45159271

IUPAC1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESCOc1ccc(CC(=O)N2CC(=O)N(Cc3ccccc3)CC(OCc3cccnc3)C2)cc1OC
InChIInChI=1S/C28H31N3O5/c1-34-25-11-10-22(13-26(25)35-2)14-27(32)31-18-24(36-20-23-9-6-12-29-15-23)17-30(28(33)19-31)16-21-7-4-3-5-8-21/h3-13,15,24H,14,16-20H2,1-2H3
InChIKeyHQMCCKSTVJQDQD-UHFFFAOYSA-N
MW489.57 g/mol
LogP3.10
Rot. Bonds9

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

1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 45159271) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is 1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
PubChem CID45159271
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESCOc1ccc(CC(=O)N2CC(=O)N(Cc3ccccc3)CC(OCc3cccnc3)C2)cc1OC
InChIInChI=1S/C28H31N3O5/c1-34-25-11-10-22(13-26(25)35-2)14-27(32)31-18-24(36-20-23-9-6-12-29-15-23)17-30(28(33)19-31)16-21-7-4-3-5-8-21/h3-13,15,24H,14,16-20H2,1-2H3
InChIKeyHQMCCKSTVJQDQD-UHFFFAOYSA-N
XLogP3.10
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159826
(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-(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-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
CID 26225341
(6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26226669
(6R)-4-(3-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26227547
(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)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one
CID 98291711
1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one
CID 45165380

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of 1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (CID 45159271) is 1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for 1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for 1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is COc1ccc(CC(=O)N2CC(=O)N(Cc3ccccc3)CC(OCc3cccnc3)C2)cc1OC.
What is the InChIKey of 1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is HQMCCKSTVJQDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-34-25-11-10-22(13-26(25)35-2)14-27(32)31-18-24(36-20-23-9-6-12-29-15-23)17-30(28(33)19-31)16-21-7-4-3-5-8-21/h3-13,15,24H,14,16-20H2,1-2H3.
What are the key properties of 1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 489.57 g/mol, XLogP of 3.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 45159271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).