5-hydroxy-8-methyl-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one

C13H16N2O2 — CID 88782631

IUPAC5-hydroxy-8-methyl-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one
SMILESCC1=CC2=CN(O)C3=CCCCC3CN2C1=O
InChIInChI=1S/C13H16N2O2/c1-9-6-11-8-15(17)12-5-3-2-4-10(12)7-14(11)13(9)16/h5-6,8,10,17H,2-4,7H2,1H3
InChIKeyHJMVYRHTNOAWQE-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.01
Rot. Bonds

About 5-hydroxy-8-methyl-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one

5-hydroxy-8-methyl-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one (PubChem CID 88782631) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 5-hydroxy-8-methyl-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one.

Molecular Properties

Compound Name5-hydroxy-8-methyl-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one
PubChem CID88782631
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name5-hydroxy-8-methyl-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one
SMILESCC1=CC2=CN(O)C3=CCCCC3CN2C1=O
InChIInChI=1S/C13H16N2O2/c1-9-6-11-8-15(17)12-5-3-2-4-10(12)7-14(11)13(9)16/h5-6,8,10,17H,2-4,7H2,1H3
InChIKeyHJMVYRHTNOAWQE-UHFFFAOYSA-N
XLogP2.01
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-8-methyl-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one?
The IUPAC name of 5-hydroxy-8-methyl-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one (CID 88782631) is 5-hydroxy-8-methyl-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one.
What is the SMILES notation for 5-hydroxy-8-methyl-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one?
The canonical SMILES for 5-hydroxy-8-methyl-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one is CC1=CC2=CN(O)C3=CCCCC3CN2C1=O.
What is the InChIKey of 5-hydroxy-8-methyl-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one?
The InChIKey is HJMVYRHTNOAWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9-6-11-8-15(17)12-5-3-2-4-10(12)7-14(11)13(9)16/h5-6,8,10,17H,2-4,7H2,1H3.
What are the key properties of 5-hydroxy-8-methyl-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one?
5-hydroxy-8-methyl-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one has a molecular weight of 232.28 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-8-methyl-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one is sourced from PubChem (CID 88782631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).