1-hydroxy-4-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-2,11-dione

C13H14N2O3 — CID 135456817

IUPAC1-hydroxy-4-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-2,11-dione
SMILESCC1=CC(=O)C(O)=C2C(=O)N3CCCC3CN=C12
InChIInChI=1S/C13H14N2O3/c1-7-5-9(16)12(17)10-11(7)14-6-8-3-2-4-15(8)13(10)18/h5,8,17H,2-4,6H2,1H3
InChIKeyVZQPFVLTHXJGHL-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.77
Rot. Bonds

About 1-hydroxy-4-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-2,11-dione

1-hydroxy-4-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-2,11-dione (PubChem CID 135456817) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-hydroxy-4-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-2,11-dione.

Molecular Properties

Compound Name1-hydroxy-4-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-2,11-dione
PubChem CID135456817
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name1-hydroxy-4-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-2,11-dione
SMILESCC1=CC(=O)C(O)=C2C(=O)N3CCCC3CN=C12
InChIInChI=1S/C13H14N2O3/c1-7-5-9(16)12(17)10-11(7)14-6-8-3-2-4-15(8)13(10)18/h5,8,17H,2-4,6H2,1H3
InChIKeyVZQPFVLTHXJGHL-UHFFFAOYSA-N
XLogP0.77
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

(7aS)-3-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole
CID 59794258
(8aS)-5-methyl-2,3,8,8a-tetrahydro-1H-indolizin-7-one
CID 130703394
ethane;3-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine
CID 143809339
7-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 51031307
2-propan-2-ylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one
CID 132538717
11-methyl-2,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 101391483
(10R)-4-hydroxy-6-methyl-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione
CID 130310648
6-(furan-3-yl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 44586218
1-cyclooctyl-3-methylpyrrole-2,5-dione
CID 43236233
2-tert-butyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 166050550
(6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 69061312
6-methyl-5-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-7-one
CID 86234429

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-2,11-dione?
The IUPAC name of 1-hydroxy-4-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-2,11-dione (CID 135456817) is 1-hydroxy-4-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-2,11-dione.
What is the SMILES notation for 1-hydroxy-4-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-2,11-dione?
The canonical SMILES for 1-hydroxy-4-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-2,11-dione is CC1=CC(=O)C(O)=C2C(=O)N3CCCC3CN=C12.
What is the InChIKey of 1-hydroxy-4-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-2,11-dione?
The InChIKey is VZQPFVLTHXJGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-7-5-9(16)12(17)10-11(7)14-6-8-3-2-4-15(8)13(10)18/h5,8,17H,2-4,6H2,1H3.
What are the key properties of 1-hydroxy-4-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-2,11-dione?
1-hydroxy-4-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-2,11-dione has a molecular weight of 246.27 g/mol, XLogP of 0.77, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-2,11-dione is sourced from PubChem (CID 135456817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).