6-methoxy-4-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

C18H23N3O5 — CID 45160674

IUPAC6-methoxy-4-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESCOC1CN(Cc2cccnc2)C(=O)CN(C(=O)C2=C(C)OCCO2)C1
InChIInChI=1S/C18H23N3O5/c1-13-17(26-7-6-25-13)18(23)21-11-15(24-2)10-20(16(22)12-21)9-14-4-3-5-19-8-14/h3-5,8,15H,6-7,9-12H2,1-2H3
InChIKeyCSUZQNIQGLDFJR-UHFFFAOYSA-N
MW361.40 g/mol
LogP0.55
Rot. Bonds4

About 6-methoxy-4-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

6-methoxy-4-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (PubChem CID 45160674) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 6-methoxy-4-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-methoxy-4-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
PubChem CID45160674
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name6-methoxy-4-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESCOC1CN(Cc2cccnc2)C(=O)CN(C(=O)C2=C(C)OCCO2)C1
InChIInChI=1S/C18H23N3O5/c1-13-17(26-7-6-25-13)18(23)21-11-15(24-2)10-20(16(22)12-21)9-14-4-3-5-19-8-14/h3-5,8,15H,6-7,9-12H2,1-2H3
InChIKeyCSUZQNIQGLDFJR-UHFFFAOYSA-N
XLogP0.55
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-methoxy-4-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one with MolForge

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Related Compounds

(6R)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26133439
(6R)-6-(cyclopropylmethoxy)-4-(4-methylthiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26135851
4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45159894
N,N-diethyl-2-[[4-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 45161774
(6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26226669
(6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
CID 26225341
(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-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26136738
methyl (3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 42579837
4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45160042
6-(cyclopropylmethoxy)-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45159486
1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159826

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of 6-methoxy-4-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (CID 45160674) is 6-methoxy-4-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 6-methoxy-4-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for 6-methoxy-4-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is COC1CN(Cc2cccnc2)C(=O)CN(C(=O)C2=C(C)OCCO2)C1.
What is the InChIKey of 6-methoxy-4-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is CSUZQNIQGLDFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-13-17(26-7-6-25-13)18(23)21-11-15(24-2)10-20(16(22)12-21)9-14-4-3-5-19-8-14/h3-5,8,15H,6-7,9-12H2,1-2H3.
What are the key properties of 6-methoxy-4-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
6-methoxy-4-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 361.40 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45160674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).