[(6aS,8E)-8-ethylidene-2-methoxy-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl] benzoate

C22H20N2O5 — CID 13255480

IUPAC[(6aS,8E)-8-ethylidene-2-methoxy-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl] benzoate
SMILESC/C=C1\C[C@H]2C(=O)Nc3cc(OC(=O)c4ccccc4)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C22H20N2O5/c1-3-13-9-17-20(25)23-16-11-19(29-22(27)14-7-5-4-6-8-14)18(28-2)10-15(16)21(26)24(17)12-13/h3-8,10-11,17H,9,12H2,1-2H3,(H,23,25)/b13-3+/t17-/m0/s1
InChIKeyNRKRKPQUSAYEND-DQNSSFAQSA-N
MW392.41 g/mol
LogP3.03
Rot. Bonds3

About [(6aS,8E)-8-ethylidene-2-methoxy-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl] benzoate

[(6aS,8E)-8-ethylidene-2-methoxy-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl] benzoate (PubChem CID 13255480) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is [(6aS,8E)-8-ethylidene-2-methoxy-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl] benzoate.

Molecular Properties

Compound Name[(6aS,8E)-8-ethylidene-2-methoxy-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl] benzoate
PubChem CID13255480
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name[(6aS,8E)-8-ethylidene-2-methoxy-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl] benzoate
SMILESC/C=C1\C[C@H]2C(=O)Nc3cc(OC(=O)c4ccccc4)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C22H20N2O5/c1-3-13-9-17-20(25)23-16-11-19(29-22(27)14-7-5-4-6-8-14)18(28-2)10-15(16)21(26)24(17)12-13/h3-8,10-11,17H,9,12H2,1-2H3,(H,23,25)/b13-3+/t17-/m0/s1
InChIKeyNRKRKPQUSAYEND-DQNSSFAQSA-N
XLogP3.03
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6aS,8E)-8-ethylidene-2-methoxy-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl] benzoate?
The IUPAC name of [(6aS,8E)-8-ethylidene-2-methoxy-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl] benzoate (CID 13255480) is [(6aS,8E)-8-ethylidene-2-methoxy-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl] benzoate.
What is the SMILES notation for [(6aS,8E)-8-ethylidene-2-methoxy-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl] benzoate?
The canonical SMILES for [(6aS,8E)-8-ethylidene-2-methoxy-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl] benzoate is C/C=C1\C[C@H]2C(=O)Nc3cc(OC(=O)c4ccccc4)c(OC)cc3C(=O)N2C1.
What is the InChIKey of [(6aS,8E)-8-ethylidene-2-methoxy-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl] benzoate?
The InChIKey is NRKRKPQUSAYEND-DQNSSFAQSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-3-13-9-17-20(25)23-16-11-19(29-22(27)14-7-5-4-6-8-14)18(28-2)10-15(16)21(26)24(17)12-13/h3-8,10-11,17H,9,12H2,1-2H3,(H,23,25)/b13-3+/t17-/m0/s1.
What are the key properties of [(6aS,8E)-8-ethylidene-2-methoxy-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl] benzoate?
[(6aS,8E)-8-ethylidene-2-methoxy-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl] benzoate has a molecular weight of 392.41 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,8E)-8-ethylidene-2-methoxy-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl] benzoate is sourced from PubChem (CID 13255480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).