5-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one

C25H32N2O3 — CID 66760383

IUPAC5-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one
SMILESCOc1ccc(N2CCCN(c3c(C)c(C)c4c(c3C)C(=O)C(C)(C)O4)CC2)cc1
InChIInChI=1S/C25H32N2O3/c1-16-17(2)23-21(24(28)25(4,5)30-23)18(3)22(16)27-13-7-12-26(14-15-27)19-8-10-20(29-6)11-9-19/h8-11H,7,12-15H2,1-6H3
InChIKeyQCPSLPKNVHTANA-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.69
Rot. Bonds3

About 5-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one

5-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one (PubChem CID 66760383) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 5-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one.

Molecular Properties

Compound Name5-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one
PubChem CID66760383
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name5-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one
SMILESCOc1ccc(N2CCCN(c3c(C)c(C)c4c(c3C)C(=O)C(C)(C)O4)CC2)cc1
InChIInChI=1S/C25H32N2O3/c1-16-17(2)23-21(24(28)25(4,5)30-23)18(3)22(16)27-13-7-12-26(14-15-27)19-8-10-20(29-6)11-9-19/h8-11H,7,12-15H2,1-6H3
InChIKeyQCPSLPKNVHTANA-UHFFFAOYSA-N
XLogP4.69
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2,4,6-tetramethyl-1-benzofuran-3-one
CID 66760929
[5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl] acetate
CID 91565409
1-(4-methoxyphenyl)-4-[2,4,6,7-tetramethyl-2-(pyrrolidin-1-ylmethyl)-3H-1-benzofuran-5-yl]piperazine
CID 59485089
1-[3-methoxy-2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-1-benzofuran-5-yl]-4-(4-methoxyphenyl)piperazine
CID 10163989
5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2,4,6,7-pentamethyl-3-naphthalen-1-yl-1-benzofuran-3-ol
CID 10142866
1-(4-methoxyphenyl)piperidine
CID 10130315
1-(4-methoxyphenyl)-4-[2,2,4,6,7-pentamethyl-3-(4-phenylpiperidin-1-yl)-3H-1-benzofuran-5-yl]piperazine
CID 10187155
5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,4,6,7-tetramethyl-1-benzofuran-3-ol
CID 91568419
ethane;ethene;1-(4-methoxyphenyl)piperidine
CID 144518047
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine
CID 22111107
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-4-methyl-1H-imidazol-2-one
CID 19032416

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one?
The IUPAC name of 5-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one (CID 66760383) is 5-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one.
What is the SMILES notation for 5-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one?
The canonical SMILES for 5-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one is COc1ccc(N2CCCN(c3c(C)c(C)c4c(c3C)C(=O)C(C)(C)O4)CC2)cc1.
What is the InChIKey of 5-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one?
The InChIKey is QCPSLPKNVHTANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-16-17(2)23-21(24(28)25(4,5)30-23)18(3)22(16)27-13-7-12-26(14-15-27)19-8-10-20(29-6)11-9-19/h8-11H,7,12-15H2,1-6H3.
What are the key properties of 5-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one?
5-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one has a molecular weight of 408.54 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one is sourced from PubChem (CID 66760383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).