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

C13H16N2O3 — CID 88783738

IUPAC5-hydroxy-11-methoxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one
SMILESCOC1C2CCCC=C2N(O)C=C2C=CC(=O)N21
InChIInChI=1S/C13H16N2O3/c1-18-13-10-4-2-3-5-11(10)14(17)8-9-6-7-12(16)15(9)13/h5-8,10,13,17H,2-4H2,1H3
InChIKeyPKKSNGSKPVOATO-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.59
Rot. Bonds1

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

5-hydroxy-11-methoxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one (PubChem CID 88783738) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-hydroxy-11-methoxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one.

Molecular Properties

Compound Name5-hydroxy-11-methoxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one
PubChem CID88783738
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name5-hydroxy-11-methoxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one
SMILESCOC1C2CCCC=C2N(O)C=C2C=CC(=O)N21
InChIInChI=1S/C13H16N2O3/c1-18-13-10-4-2-3-5-11(10)14(17)8-9-6-7-12(16)15(9)13/h5-8,10,13,17H,2-4H2,1H3
InChIKeyPKKSNGSKPVOATO-UHFFFAOYSA-N
XLogP1.59
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-11-methoxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one?
The IUPAC name of 5-hydroxy-11-methoxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one (CID 88783738) is 5-hydroxy-11-methoxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one.
What is the SMILES notation for 5-hydroxy-11-methoxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one?
The canonical SMILES for 5-hydroxy-11-methoxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one is COC1C2CCCC=C2N(O)C=C2C=CC(=O)N21.
What is the InChIKey of 5-hydroxy-11-methoxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one?
The InChIKey is PKKSNGSKPVOATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-18-13-10-4-2-3-5-11(10)14(17)8-9-6-7-12(16)15(9)13/h5-8,10,13,17H,2-4H2,1H3.
What are the key properties of 5-hydroxy-11-methoxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one?
5-hydroxy-11-methoxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one has a molecular weight of 248.28 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-11-methoxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one is sourced from PubChem (CID 88783738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).