1,4-dibenzyl-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-5-hydroxy-1,3-diazepan-2-one

C27H30N2O2 — CID 143297131

IUPAC1,4-dibenzyl-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-5-hydroxy-1,3-diazepan-2-one
SMILESO=C1N(Cc2ccccc2)CCC(O)C(Cc2ccccc2)N1CC1=CC=CCC=C1
InChIInChI=1S/C27H30N2O2/c30-26-17-18-28(20-23-13-9-4-10-14-23)27(31)29(21-24-15-5-1-2-6-16-24)25(26)19-22-11-7-3-8-12-22/h1,3-16,25-26,30H,2,17-21H2
InChIKeyJKXLVGVPXREPML-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.73
Rot. Bonds6

About 1,4-dibenzyl-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-5-hydroxy-1,3-diazepan-2-one

1,4-dibenzyl-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-5-hydroxy-1,3-diazepan-2-one (PubChem CID 143297131) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1,4-dibenzyl-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-5-hydroxy-1,3-diazepan-2-one.

Molecular Properties

Compound Name1,4-dibenzyl-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-5-hydroxy-1,3-diazepan-2-one
PubChem CID143297131
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name1,4-dibenzyl-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-5-hydroxy-1,3-diazepan-2-one
SMILESO=C1N(Cc2ccccc2)CCC(O)C(Cc2ccccc2)N1CC1=CC=CCC=C1
InChIInChI=1S/C27H30N2O2/c30-26-17-18-28(20-23-13-9-4-10-14-23)27(31)29(21-24-15-5-1-2-6-16-24)25(26)19-22-11-7-3-8-12-22/h1,3-16,25-26,30H,2,17-21H2
InChIKeyJKXLVGVPXREPML-UHFFFAOYSA-N
XLogP4.73
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-dibenzyl-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-5-hydroxy-1,3-diazepan-2-one;ethane;ethyl 2-[(4-methylphenoxy)methyl-phenoxyphosphanyl]oxyacetate
CID 143297130
1,3-dibenzyl-5-hydroxy-4-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one;4-methylphenol
CID 142959508
(3S)-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 143132369
1,4-dibenzylpiperidin-2-one
CID 57246894
1-benzyl-3,4-dihydro-2H-quinolin-4-ol
CID 114337756
2-(3-benzyl-2-oxoimidazolidin-1-yl)-N-cyclopropylacetamide
CID 91653850
(3R)-3-amino-1-benzylpyrrolidin-2-one
CID 11128028
3-amino-1-benzylpyrrolidin-2-one
CID 47002372
(2R,3S)-1-benzyl-2-(hydroxymethyl)pyrrolidin-3-ol
CID 10998222
(3S)-1-benzyl-3-(3-methylbutanoyl)pyrrolidin-2-one
CID 67492991
1,4-dibenzyl-3,4-dihydro-2H-quinoline
CID 3249530
1-[(5-aminocyclohepta-1,3,5-trien-1-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
CID 142101560

Frequently Asked Questions

What is the IUPAC name of 1,4-dibenzyl-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-5-hydroxy-1,3-diazepan-2-one?
The IUPAC name of 1,4-dibenzyl-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-5-hydroxy-1,3-diazepan-2-one (CID 143297131) is 1,4-dibenzyl-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-5-hydroxy-1,3-diazepan-2-one.
What is the SMILES notation for 1,4-dibenzyl-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-5-hydroxy-1,3-diazepan-2-one?
The canonical SMILES for 1,4-dibenzyl-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-5-hydroxy-1,3-diazepan-2-one is O=C1N(Cc2ccccc2)CCC(O)C(Cc2ccccc2)N1CC1=CC=CCC=C1.
What is the InChIKey of 1,4-dibenzyl-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-5-hydroxy-1,3-diazepan-2-one?
The InChIKey is JKXLVGVPXREPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c30-26-17-18-28(20-23-13-9-4-10-14-23)27(31)29(21-24-15-5-1-2-6-16-24)25(26)19-22-11-7-3-8-12-22/h1,3-16,25-26,30H,2,17-21H2.
What are the key properties of 1,4-dibenzyl-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-5-hydroxy-1,3-diazepan-2-one?
1,4-dibenzyl-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-5-hydroxy-1,3-diazepan-2-one has a molecular weight of 414.55 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibenzyl-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-5-hydroxy-1,3-diazepan-2-one is sourced from PubChem (CID 143297131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).