[8-(3-amino-3-oxoprop-1-enyl)-6-hydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-4-yl] acetate

C18H19N3O5 — CID 54559964

IUPAC[8-(3-amino-3-oxoprop-1-enyl)-6-hydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-4-yl] acetate
SMILESCC(=O)Oc1c(C)ccc2c1NC(O)C1CC(C=CC(N)=O)=CN1C2=O
InChIInChI=1S/C18H19N3O5/c1-9-3-5-12-15(16(9)26-10(2)22)20-17(24)13-7-11(4-6-14(19)23)8-21(13)18(12)25/h3-6,8,13,17,20,24H,7H2,1-2H3,(H2,19,23)
InChIKeyZPVNTHGCEHJZJJ-UHFFFAOYSA-N
MW357.37 g/mol
LogP0.80
Rot. Bonds3

About [8-(3-amino-3-oxoprop-1-enyl)-6-hydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-4-yl] acetate

[8-(3-amino-3-oxoprop-1-enyl)-6-hydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-4-yl] acetate (PubChem CID 54559964) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is [8-(3-amino-3-oxoprop-1-enyl)-6-hydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-4-yl] acetate.

Molecular Properties

Compound Name[8-(3-amino-3-oxoprop-1-enyl)-6-hydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-4-yl] acetate
PubChem CID54559964
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name[8-(3-amino-3-oxoprop-1-enyl)-6-hydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-4-yl] acetate
SMILESCC(=O)Oc1c(C)ccc2c1NC(O)C1CC(C=CC(N)=O)=CN1C2=O
InChIInChI=1S/C18H19N3O5/c1-9-3-5-12-15(16(9)26-10(2)22)20-17(24)13-7-11(4-6-14(19)23)8-21(13)18(12)25/h3-6,8,13,17,20,24H,7H2,1-2H3,(H2,19,23)
InChIKeyZPVNTHGCEHJZJJ-UHFFFAOYSA-N
XLogP0.80
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-(3-amino-3-oxoprop-1-enyl)-6-hydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-4-yl] acetate?
The IUPAC name of [8-(3-amino-3-oxoprop-1-enyl)-6-hydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-4-yl] acetate (CID 54559964) is [8-(3-amino-3-oxoprop-1-enyl)-6-hydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-4-yl] acetate.
What is the SMILES notation for [8-(3-amino-3-oxoprop-1-enyl)-6-hydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-4-yl] acetate?
The canonical SMILES for [8-(3-amino-3-oxoprop-1-enyl)-6-hydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-4-yl] acetate is CC(=O)Oc1c(C)ccc2c1NC(O)C1CC(C=CC(N)=O)=CN1C2=O.
What is the InChIKey of [8-(3-amino-3-oxoprop-1-enyl)-6-hydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-4-yl] acetate?
The InChIKey is ZPVNTHGCEHJZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-9-3-5-12-15(16(9)26-10(2)22)20-17(24)13-7-11(4-6-14(19)23)8-21(13)18(12)25/h3-6,8,13,17,20,24H,7H2,1-2H3,(H2,19,23).
What are the key properties of [8-(3-amino-3-oxoprop-1-enyl)-6-hydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-4-yl] acetate?
[8-(3-amino-3-oxoprop-1-enyl)-6-hydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-4-yl] acetate has a molecular weight of 357.37 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3-amino-3-oxoprop-1-enyl)-6-hydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-4-yl] acetate is sourced from PubChem (CID 54559964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).