(6R)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

C22H25N3O5 — CID 26133439

IUPAC(6R)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESCO[C@@H]1CN(C(=O)CCc2ccc3c(c2)OCO3)CC(=O)N(Cc2cccnc2)C1
InChIInChI=1S/C22H25N3O5/c1-28-18-12-24(11-17-3-2-8-23-10-17)22(27)14-25(13-18)21(26)7-5-16-4-6-19-20(9-16)30-15-29-19/h2-4,6,8-10,18H,5,7,11-15H2,1H3/t18-/m0/s1
InChIKeyYNHDRNZXOZYQJL-SFHVURJKSA-N
MW411.46 g/mol
LogP1.63
Rot. Bonds6

About (6R)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

(6R)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (PubChem CID 26133439) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is (6R)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
PubChem CID26133439
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name(6R)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESCO[C@@H]1CN(C(=O)CCc2ccc3c(c2)OCO3)CC(=O)N(Cc2cccnc2)C1
InChIInChI=1S/C22H25N3O5/c1-28-18-12-24(11-17-3-2-8-23-10-17)22(27)14-25(13-18)21(26)7-5-16-4-6-19-20(9-16)30-15-29-19/h2-4,6,8-10,18H,5,7,11-15H2,1H3/t18-/m0/s1
InChIKeyYNHDRNZXOZYQJL-SFHVURJKSA-N
XLogP1.63
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-methoxy-4-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45160674
3-(1,3-benzodioxol-5-yl)-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 166616589
4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45160042
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
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide
CID 18117902
(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-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159826
3-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 91778161
benzyl 4-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate
CID 134786884
1,3-benzodioxol-5-yl-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 97470213
(6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26226669

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of (6R)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (CID 26133439) is (6R)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for (6R)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is CO[C@@H]1CN(C(=O)CCc2ccc3c(c2)OCO3)CC(=O)N(Cc2cccnc2)C1.
What is the InChIKey of (6R)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is YNHDRNZXOZYQJL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-28-18-12-24(11-17-3-2-8-23-10-17)22(27)14-25(13-18)21(26)7-5-16-4-6-19-20(9-16)30-15-29-19/h2-4,6,8-10,18H,5,7,11-15H2,1H3/t18-/m0/s1.
What are the key properties of (6R)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
(6R)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 411.46 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 26133439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).