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

C47H57N2O7P — CID 143297130

IUPAC1,4-dibenzyl-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-5-hydroxy-1,3-diazepan-2-one;ethane;ethyl 2-[(4-methylphenoxy)methyl-phenoxyphosphanyl]oxyacetate
SMILESCC.CCOC(=O)COP(COc1ccc(C)cc1)Oc1ccccc1.O=C1N(Cc2ccccc2)CCC(O)C(Cc2ccccc2)N1CC1=CC=CCC=C1
InChIInChI=1S/C27H30N2O2.C18H21O5P.C2H6/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;1-3-20-18(19)13-22-24(23-17-7-5-4-6-8-17)14-21-16-11-9-15(2)10-12-16;1-2/h1,3-16,25-26,30H,2,17-21H2;4-12H,3,13-14H2,1-2H3;1-2H3
InChIKeyOYVDKSZUOUVGNI-UHFFFAOYSA-N
MW792.95 g/mol
LogP10.06
Rot. Bonds15

About 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

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 (PubChem CID 143297130) has the molecular formula C47H57N2O7P and a molecular weight of 792.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,4-dibenzyl-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-5-hydroxy-1,3-diazepan-2-one;ethane;ethyl 2-[(4-methylphenoxy)methyl-phenoxyphosphanyl]oxyacetate
PubChem CID143297130
Molecular FormulaC47H57N2O7P
Molecular Weight792.95 g/mol
Exact Mass792.39
IUPAC Name1,4-dibenzyl-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-5-hydroxy-1,3-diazepan-2-one;ethane;ethyl 2-[(4-methylphenoxy)methyl-phenoxyphosphanyl]oxyacetate
SMILESCC.CCOC(=O)COP(COc1ccc(C)cc1)Oc1ccccc1.O=C1N(Cc2ccccc2)CCC(O)C(Cc2ccccc2)N1CC1=CC=CCC=C1
InChIInChI=1S/C27H30N2O2.C18H21O5P.C2H6/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;1-3-20-18(19)13-22-24(23-17-7-5-4-6-8-17)14-21-16-11-9-15(2)10-12-16;1-2/h1,3-16,25-26,30H,2,17-21H2;4-12H,3,13-14H2,1-2H3;1-2H3
InChIKeyOYVDKSZUOUVGNI-UHFFFAOYSA-N
XLogP10.06
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.95
LogP ≤ 510.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 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

1,3-dibenzyl-5-hydroxy-4-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one;4-methylphenol
CID 142959508
1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 59741196
ethyl (2S)-2-[[phenoxy-[[4-[[(4R,5S,6S,7R)-1,3,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-4-yl]methyl]phenoxy]methyl]phosphoryl]amino]propanoate
CID 59132384
(3S)-3-hydroxy-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118207331
3-[[(5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]benzoic acid
CID 142824562
ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1135060
1-[4-[(4-methylphenyl)methyl]-2,3-dihydropyrido[2,3-b]pyrazin-1-yl]-2-phenoxyethanone
CID 53071971
ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride
CID 70449395
ethyl 2-(1-benzylpiperidin-4-yl)sulfanylacetate
CID 11277813
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methylphenoxy)acetamide
CID 16895737
ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate
CID 2846092
ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 165176370

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;ethane;ethyl 2-[(4-methylphenoxy)methyl-phenoxyphosphanyl]oxyacetate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CCOC(=O)COP(COc1ccc(C)cc1)Oc1ccccc1.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;ethane;ethyl 2-[(4-methylphenoxy)methyl-phenoxyphosphanyl]oxyacetate?
The InChIKey is OYVDKSZUOUVGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2.C18H21O5P.C2H6/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;1-3-20-18(19)13-22-24(23-17-7-5-4-6-8-17)14-21-16-11-9-15(2)10-12-16;1-2/h1,3-16,25-26,30H,2,17-21H2;4-12H,3,13-14H2,1-2H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 792.95 g/mol, XLogP of 10.06, 15 rotatable bonds, 1 hydrogen bond donors, and 7 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;ethane;ethyl 2-[(4-methylphenoxy)methyl-phenoxyphosphanyl]oxyacetate is sourced from PubChem (CID 143297130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).