2-[[6-(2-methylphenyl)-8-prop-1-enyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethenyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C45H40N6O5 — CID 89059567

IUPAC2-[[6-(2-methylphenyl)-8-prop-1-enyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethenyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESC=Cc1ccc2c(c1)C(c1ccccc1C)=NCc1c(C(=O)OCOCCOOc3ncn4c3CN=C(c3ccccc3C)c3cc(C=CC)ccc3-4)ncn1-2
InChIInChI=1S/C45H40N6O5/c1-5-11-32-17-19-38-36(23-32)42(34-15-10-8-13-30(34)4)47-25-40-44(49-27-51(38)40)56-55-21-20-53-28-54-45(52)43-39-24-46-41(33-14-9-7-12-29(33)3)35-22-31(6-2)16-18-37(35)50(39)26-48-43/h5-19,22-23,26-27H,2,20-21,24-25,28H2,1,3-4H3
InChIKeyAGQXRCOBPLOGQL-UHFFFAOYSA-N
MW744.85 g/mol
LogP8.19
Rot. Bonds12

About 2-[[6-(2-methylphenyl)-8-prop-1-enyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethenyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

2-[[6-(2-methylphenyl)-8-prop-1-enyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethenyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 89059567) has the molecular formula C45H40N6O5 and a molecular weight of 744.85 g/mol. Its IUPAC name is 2-[[6-(2-methylphenyl)-8-prop-1-enyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethenyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Name2-[[6-(2-methylphenyl)-8-prop-1-enyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethenyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID89059567
Molecular FormulaC45H40N6O5
Molecular Weight744.85 g/mol
Exact Mass744.31
IUPAC Name2-[[6-(2-methylphenyl)-8-prop-1-enyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethenyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESC=Cc1ccc2c(c1)C(c1ccccc1C)=NCc1c(C(=O)OCOCCOOc3ncn4c3CN=C(c3ccccc3C)c3cc(C=CC)ccc3-4)ncn1-2
InChIInChI=1S/C45H40N6O5/c1-5-11-32-17-19-38-36(23-32)42(34-15-10-8-13-30(34)4)47-25-40-44(49-27-51(38)40)56-55-21-20-53-28-54-45(52)43-39-24-46-41(33-14-9-7-12-29(33)3)35-22-31(6-2)16-18-37(35)50(39)26-48-43/h5-19,22-23,26-27H,2,20-21,24-25,28H2,1,3-4H3
InChIKeyAGQXRCOBPLOGQL-UHFFFAOYSA-N
XLogP8.19
TPSA114.35 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.85
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-methylphenyl)-8-prop-1-enyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethenyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of 2-[[6-(2-methylphenyl)-8-prop-1-enyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethenyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 89059567) is 2-[[6-(2-methylphenyl)-8-prop-1-enyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethenyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for 2-[[6-(2-methylphenyl)-8-prop-1-enyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethenyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for 2-[[6-(2-methylphenyl)-8-prop-1-enyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethenyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is C=Cc1ccc2c(c1)C(c1ccccc1C)=NCc1c(C(=O)OCOCCOOc3ncn4c3CN=C(c3ccccc3C)c3cc(C=CC)ccc3-4)ncn1-2.
What is the InChIKey of 2-[[6-(2-methylphenyl)-8-prop-1-enyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethenyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is AGQXRCOBPLOGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N6O5/c1-5-11-32-17-19-38-36(23-32)42(34-15-10-8-13-30(34)4)47-25-40-44(49-27-51(38)40)56-55-21-20-53-28-54-45(52)43-39-24-46-41(33-14-9-7-12-29(33)3)35-22-31(6-2)16-18-37(35)50(39)26-48-43/h5-19,22-23,26-27H,2,20-21,24-25,28H2,1,3-4H3.
What are the key properties of 2-[[6-(2-methylphenyl)-8-prop-1-enyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethenyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
2-[[6-(2-methylphenyl)-8-prop-1-enyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethenyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 744.85 g/mol, XLogP of 8.19, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-methylphenyl)-8-prop-1-enyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethenyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 89059567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).