4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

C24H32N2O5 — CID 45163715

IUPAC4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
SMILESCOc1cccc(COC2CN(CC(C)C)C(=O)CN(C(=O)c3cc(C)oc3C)C2)c1
InChIInChI=1S/C24H32N2O5/c1-16(2)11-25-12-21(30-15-19-7-6-8-20(10-19)29-5)13-26(14-23(25)27)24(28)22-9-17(3)31-18(22)4/h6-10,16,21H,11-15H2,1-5H3
InChIKeyPMDSGASDSVCREZ-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.43
Rot. Bonds7

About 4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one (PubChem CID 45163715) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is 4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
PubChem CID45163715
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
SMILESCOc1cccc(COC2CN(CC(C)C)C(=O)CN(C(=O)c3cc(C)oc3C)C2)c1
InChIInChI=1S/C24H32N2O5/c1-16(2)11-25-12-21(30-15-19-7-6-8-20(10-19)29-5)13-26(14-23(25)27)24(28)22-9-17(3)31-18(22)4/h6-10,16,21H,11-15H2,1-5H3
InChIKeyPMDSGASDSVCREZ-UHFFFAOYSA-N
XLogP3.43
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one with MolForge

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Related Compounds

(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
CID 26230512
(6S)-4-(5-acetylthiophene-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26227807
(6R)-4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26225778
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one
CID 26144674
4-[(4-hydroxyphenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45163295
6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,4-diazepan-2-one
CID 45161211
(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-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45159823
(6S)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26234567
(6R)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26234568
6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 45160740

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one (CID 45163715) is 4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one is COc1cccc(COC2CN(CC(C)C)C(=O)CN(C(=O)c3cc(C)oc3C)C2)c1.
What is the InChIKey of 4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one?
The InChIKey is PMDSGASDSVCREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-16(2)11-25-12-21(30-15-19-7-6-8-20(10-19)29-5)13-26(14-23(25)27)24(28)22-9-17(3)31-18(22)4/h6-10,16,21H,11-15H2,1-5H3.
What are the key properties of 4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one?
4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one has a molecular weight of 428.53 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45163715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).