benzyl 3-diphenoxyphosphoryl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-4-ene-8-carboxylate

C26H23N4O6P — CID 101062982

IUPACbenzyl 3-diphenoxyphosphoryl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-4-ene-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C(=O)C2CC1C1N=NN(P(=O)(Oc3ccccc3)Oc3ccccc3)C21
InChIInChI=1S/C26H23N4O6P/c31-25-21-16-22(29(25)26(32)34-17-18-10-4-1-5-11-18)23-24(21)30(28-27-23)37(33,35-19-12-6-2-7-13-19)36-20-14-8-3-9-15-20/h1-15,21-24H,16-17H2
InChIKeyIPBYCWNFSNDAPO-UHFFFAOYSA-N
MW518.47 g/mol
LogP5.24
Rot. Bonds7

About benzyl 3-diphenoxyphosphoryl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-4-ene-8-carboxylate

benzyl 3-diphenoxyphosphoryl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-4-ene-8-carboxylate (PubChem CID 101062982) has the molecular formula C26H23N4O6P and a molecular weight of 518.47 g/mol. Its IUPAC name is benzyl 3-diphenoxyphosphoryl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-4-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-diphenoxyphosphoryl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-4-ene-8-carboxylate
PubChem CID101062982
Molecular FormulaC26H23N4O6P
Molecular Weight518.47 g/mol
Exact Mass518.14
IUPAC Namebenzyl 3-diphenoxyphosphoryl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-4-ene-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C(=O)C2CC1C1N=NN(P(=O)(Oc3ccccc3)Oc3ccccc3)C21
InChIInChI=1S/C26H23N4O6P/c31-25-21-16-22(29(25)26(32)34-17-18-10-4-1-5-11-18)23-24(21)30(28-27-23)37(33,35-19-12-6-2-7-13-19)36-20-14-8-3-9-15-20/h1-15,21-24H,16-17H2
InChIKeyIPBYCWNFSNDAPO-UHFFFAOYSA-N
XLogP5.24
TPSA110.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.47
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl (1R,2S,6R,7S)-5-(4-methylphenyl)sulfonyl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-3-ene-8-carboxylate
CID 10917182
benzyl (1S,5R)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 11859502
benzyl 3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 2802741
benzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 6928656
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (4S)-2-amino-4-ethyl-5-oxo-4H-imidazole-3-carboxylate
CID 10467824
benzyl 4-(2-oxoazetidin-1-yl)piperidine-1-carboxylate
CID 134957623
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012

Frequently Asked Questions

What is the IUPAC name of benzyl 3-diphenoxyphosphoryl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-4-ene-8-carboxylate?
The IUPAC name of benzyl 3-diphenoxyphosphoryl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-4-ene-8-carboxylate (CID 101062982) is benzyl 3-diphenoxyphosphoryl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-4-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-diphenoxyphosphoryl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-4-ene-8-carboxylate?
The canonical SMILES for benzyl 3-diphenoxyphosphoryl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-4-ene-8-carboxylate is O=C(OCc1ccccc1)N1C(=O)C2CC1C1N=NN(P(=O)(Oc3ccccc3)Oc3ccccc3)C21.
What is the InChIKey of benzyl 3-diphenoxyphosphoryl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-4-ene-8-carboxylate?
The InChIKey is IPBYCWNFSNDAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N4O6P/c31-25-21-16-22(29(25)26(32)34-17-18-10-4-1-5-11-18)23-24(21)30(28-27-23)37(33,35-19-12-6-2-7-13-19)36-20-14-8-3-9-15-20/h1-15,21-24H,16-17H2.
What are the key properties of benzyl 3-diphenoxyphosphoryl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-4-ene-8-carboxylate?
benzyl 3-diphenoxyphosphoryl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-4-ene-8-carboxylate has a molecular weight of 518.47 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-diphenoxyphosphoryl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-4-ene-8-carboxylate is sourced from PubChem (CID 101062982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).