1-(2-methylpropyl)-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

C20H29N3O4 — CID 45161265

IUPAC1-(2-methylpropyl)-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESCC(C)CN1CC(OCc2cccnc2)CN(C(=O)C2CCCO2)CC1=O
InChIInChI=1S/C20H29N3O4/c1-15(2)10-22-11-17(27-14-16-5-3-7-21-9-16)12-23(13-19(22)24)20(25)18-6-4-8-26-18/h3,5,7,9,15,17-18H,4,6,8,10-14H2,1-2H3
InChIKeyDFXCQIGIBJEAFO-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.47
Rot. Bonds6

About 1-(2-methylpropyl)-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

1-(2-methylpropyl)-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 45161265) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-(2-methylpropyl)-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-(2-methylpropyl)-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
PubChem CID45161265
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name1-(2-methylpropyl)-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESCC(C)CN1CC(OCc2cccnc2)CN(C(=O)C2CCCO2)CC1=O
InChIInChI=1S/C20H29N3O4/c1-15(2)10-22-11-17(27-14-16-5-3-7-21-9-16)12-23(13-19(22)24)20(25)18-6-4-8-26-18/h3,5,7,9,15,17-18H,4,6,8,10-14H2,1-2H3
InChIKeyDFXCQIGIBJEAFO-UHFFFAOYSA-N
XLogP1.47
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2-methylpropyl)-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-4-[(2S)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26232462
(6S)-4-[(2R)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26232464
(6S)-4-[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26135968
2-methyl-4-[(6S)-4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]phthalazin-1-one
CID 26139973
ethyl 4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]piperidine-1-carboxylate
CID 45160634
4-but-2-ynoyl-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 45164965
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
CID 26230512
(6S)-1-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26136738
1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159826
(6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26226187
(6S)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
CID 26147313
(6S)-4-[(1R)-cyclohex-3-ene-1-carbonyl]-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26137818

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of 1-(2-methylpropyl)-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (CID 45161265) is 1-(2-methylpropyl)-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for 1-(2-methylpropyl)-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for 1-(2-methylpropyl)-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is CC(C)CN1CC(OCc2cccnc2)CN(C(=O)C2CCCO2)CC1=O.
What is the InChIKey of 1-(2-methylpropyl)-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is DFXCQIGIBJEAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-15(2)10-22-11-17(27-14-16-5-3-7-21-9-16)12-23(13-19(22)24)20(25)18-6-4-8-26-18/h3,5,7,9,15,17-18H,4,6,8,10-14H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
1-(2-methylpropyl)-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 375.47 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 45161265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).