methyl 3-[4-(cyclohexanecarbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate

C24H34N2O6 — CID 45163850

IUPACmethyl 3-[4-(cyclohexanecarbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
SMILESCOC(=O)CCN1CC(OCc2cccc(OC)c2)CN(C(=O)C2CCCCC2)CC1=O
InChIInChI=1S/C24H34N2O6/c1-30-20-10-6-7-18(13-20)17-32-21-14-25(12-11-23(28)31-2)22(27)16-26(15-21)24(29)19-8-4-3-5-9-19/h6-7,10,13,19,21H,3-5,8-9,11-12,14-17H2,1-2H3
InChIKeySNAOTPUGDSSVBY-UHFFFAOYSA-N
MW446.54 g/mol
LogP2.39
Rot. Bonds8

About methyl 3-[4-(cyclohexanecarbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate

methyl 3-[4-(cyclohexanecarbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate (PubChem CID 45163850) has the molecular formula C24H34N2O6 and a molecular weight of 446.54 g/mol. Its IUPAC name is methyl 3-[4-(cyclohexanecarbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(cyclohexanecarbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
PubChem CID45163850
Molecular FormulaC24H34N2O6
Molecular Weight446.54 g/mol
Exact Mass446.24
IUPAC Namemethyl 3-[4-(cyclohexanecarbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
SMILESCOC(=O)CCN1CC(OCc2cccc(OC)c2)CN(C(=O)C2CCCCC2)CC1=O
InChIInChI=1S/C24H34N2O6/c1-30-20-10-6-7-18(13-20)17-32-21-14-25(12-11-23(28)31-2)22(27)16-26(15-21)24(29)19-8-4-3-5-9-19/h6-7,10,13,19,21H,3-5,8-9,11-12,14-17H2,1-2H3
InChIKeySNAOTPUGDSSVBY-UHFFFAOYSA-N
XLogP2.39
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-(cyclohexanecarbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate with MolForge

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Related Compounds

methyl 3-[4-(1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
CID 45165338
(6R)-6-[(3-methoxyphenyl)methoxy]-4-(oxane-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26138132
methyl 3-[6-[(3-methoxyphenyl)methoxy]-4-[2-(3-methylpyrazol-1-yl)acetyl]-2-oxo-1,4-diazepan-1-yl]propanoate
CID 45164297
cyclopentyl-[3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone
CID 46028918
methyl 3-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
CID 45160686
methyl 3-[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
CID 45162033
6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 45160740
(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
6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
CID 45160798
4-(2-cyclopentylacetyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45161660
4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45163715

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(cyclohexanecarbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(cyclohexanecarbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate (CID 45163850) is methyl 3-[4-(cyclohexanecarbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(cyclohexanecarbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(cyclohexanecarbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate is COC(=O)CCN1CC(OCc2cccc(OC)c2)CN(C(=O)C2CCCCC2)CC1=O.
What is the InChIKey of methyl 3-[4-(cyclohexanecarbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate?
The InChIKey is SNAOTPUGDSSVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O6/c1-30-20-10-6-7-18(13-20)17-32-21-14-25(12-11-23(28)31-2)22(27)16-26(15-21)24(29)19-8-4-3-5-9-19/h6-7,10,13,19,21H,3-5,8-9,11-12,14-17H2,1-2H3.
What are the key properties of methyl 3-[4-(cyclohexanecarbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate?
methyl 3-[4-(cyclohexanecarbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate has a molecular weight of 446.54 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(cyclohexanecarbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate is sourced from PubChem (CID 45163850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).