2-(5-hydroxy-8-methyl-9-oxo-11,11a-dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide

C16H17N3O3 — CID 88746062

IUPAC2-(5-hydroxy-8-methyl-9-oxo-11,11a-dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide
SMILESC=C(C(N)=O)C1=CC=C2C(C1)CN1C(=O)C(C)=CC1=CN2O
InChIInChI=1S/C16H17N3O3/c1-9-5-13-8-19(22)14-4-3-11(10(2)15(17)20)6-12(14)7-18(13)16(9)21/h3-5,8,12,22H,2,6-7H2,1H3,(H2,17,20)
InChIKeyVICDZXPZVKFNCX-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.19
Rot. Bonds2

About 2-(5-hydroxy-8-methyl-9-oxo-11,11a-dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide

2-(5-hydroxy-8-methyl-9-oxo-11,11a-dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide (PubChem CID 88746062) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-(5-hydroxy-8-methyl-9-oxo-11,11a-dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-(5-hydroxy-8-methyl-9-oxo-11,11a-dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide
PubChem CID88746062
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name2-(5-hydroxy-8-methyl-9-oxo-11,11a-dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide
SMILESC=C(C(N)=O)C1=CC=C2C(C1)CN1C(=O)C(C)=CC1=CN2O
InChIInChI=1S/C16H17N3O3/c1-9-5-13-8-19(22)14-4-3-11(10(2)15(17)20)6-12(14)7-18(13)16(9)21/h3-5,8,12,22H,2,6-7H2,1H3,(H2,17,20)
InChIKeyVICDZXPZVKFNCX-UHFFFAOYSA-N
XLogP1.19
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-8-methyl-9-oxo-11,11a-dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide?
The IUPAC name of 2-(5-hydroxy-8-methyl-9-oxo-11,11a-dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide (CID 88746062) is 2-(5-hydroxy-8-methyl-9-oxo-11,11a-dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide.
What is the SMILES notation for 2-(5-hydroxy-8-methyl-9-oxo-11,11a-dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide?
The canonical SMILES for 2-(5-hydroxy-8-methyl-9-oxo-11,11a-dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide is C=C(C(N)=O)C1=CC=C2C(C1)CN1C(=O)C(C)=CC1=CN2O.
What is the InChIKey of 2-(5-hydroxy-8-methyl-9-oxo-11,11a-dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide?
The InChIKey is VICDZXPZVKFNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-9-5-13-8-19(22)14-4-3-11(10(2)15(17)20)6-12(14)7-18(13)16(9)21/h3-5,8,12,22H,2,6-7H2,1H3,(H2,17,20).
What are the key properties of 2-(5-hydroxy-8-methyl-9-oxo-11,11a-dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide?
2-(5-hydroxy-8-methyl-9-oxo-11,11a-dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide has a molecular weight of 299.33 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-8-methyl-9-oxo-11,11a-dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide is sourced from PubChem (CID 88746062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).