methyl 3-[4-(3-methylfuran-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate

C21H25N3O6 — CID 45163631

IUPACmethyl 3-[4-(3-methylfuran-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
SMILESCOC(=O)CCN1CC(OCc2ccncc2)CN(C(=O)c2occc2C)CC1=O
InChIInChI=1S/C21H25N3O6/c1-15-6-10-29-20(15)21(27)24-12-17(30-14-16-3-7-22-8-4-16)11-23(18(25)13-24)9-5-19(26)28-2/h3-4,6-8,10,17H,5,9,11-14H2,1-2H3
InChIKeyKHUKWGICKYBUSR-UHFFFAOYSA-N
MW415.45 g/mol
LogP1.42
Rot. Bonds7

About methyl 3-[4-(3-methylfuran-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate

methyl 3-[4-(3-methylfuran-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate (PubChem CID 45163631) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 3-[4-(3-methylfuran-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-methylfuran-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
PubChem CID45163631
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Namemethyl 3-[4-(3-methylfuran-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
SMILESCOC(=O)CCN1CC(OCc2ccncc2)CN(C(=O)c2occc2C)CC1=O
InChIInChI=1S/C21H25N3O6/c1-15-6-10-29-20(15)21(27)24-12-17(30-14-16-3-7-22-8-4-16)11-23(18(25)13-24)9-5-19(26)28-2/h3-4,6-8,10,17H,5,9,11-14H2,1-2H3
InChIKeyKHUKWGICKYBUSR-UHFFFAOYSA-N
XLogP1.42
TPSA102.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[4-(3-methylfuran-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate 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

methyl 3-[(6R)-2-oxo-6-(pyridin-4-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanoate
CID 26140099
methyl 3-[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
CID 45162033
(6S)-4-(3-methylfuran-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26144470
4-(2-methylfuran-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 45160008
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26230596
(6R)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26230598
4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45161166
(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
methyl 3-[4-(1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
CID 45165338
methyl 3-[4-(cyclohexanecarbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
CID 45163850
methyl 3-[6-[(3-methoxyphenyl)methoxy]-4-[2-(3-methylpyrazol-1-yl)acetyl]-2-oxo-1,4-diazepan-1-yl]propanoate
CID 45164297

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-methylfuran-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(3-methylfuran-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate (CID 45163631) is methyl 3-[4-(3-methylfuran-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(3-methylfuran-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(3-methylfuran-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate is COC(=O)CCN1CC(OCc2ccncc2)CN(C(=O)c2occc2C)CC1=O.
What is the InChIKey of methyl 3-[4-(3-methylfuran-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate?
The InChIKey is KHUKWGICKYBUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-15-6-10-29-20(15)21(27)24-12-17(30-14-16-3-7-22-8-4-16)11-23(18(25)13-24)9-5-19(26)28-2/h3-4,6-8,10,17H,5,9,11-14H2,1-2H3.
What are the key properties of methyl 3-[4-(3-methylfuran-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate?
methyl 3-[4-(3-methylfuran-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate has a molecular weight of 415.45 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-methylfuran-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate is sourced from PubChem (CID 45163631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).