3-hydroxy-2,4-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C14H16N2O4 — CID 22046695

IUPAC3-hydroxy-2,4-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(c(OC)c1O)N=CC1CCCN1C2=O
InChIInChI=1S/C14H16N2O4/c1-19-10-6-9-11(13(20-2)12(10)17)15-7-8-4-3-5-16(8)14(9)18/h6-8,17H,3-5H2,1-2H3
InChIKeyIUECMLPTGAPICD-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.73
Rot. Bonds2

About 3-hydroxy-2,4-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

3-hydroxy-2,4-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 22046695) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-hydroxy-2,4-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name3-hydroxy-2,4-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID22046695
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-hydroxy-2,4-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(c(OC)c1O)N=CC1CCCN1C2=O
InChIInChI=1S/C14H16N2O4/c1-19-10-6-9-11(13(20-2)12(10)17)15-7-8-4-3-5-16(8)14(9)18/h6-8,17H,3-5H2,1-2H3
InChIKeyIUECMLPTGAPICD-UHFFFAOYSA-N
XLogP1.73
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,4-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of 3-hydroxy-2,4-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 22046695) is 3-hydroxy-2,4-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for 3-hydroxy-2,4-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for 3-hydroxy-2,4-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(c(OC)c1O)N=CC1CCCN1C2=O.
What is the InChIKey of 3-hydroxy-2,4-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is IUECMLPTGAPICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-19-10-6-9-11(13(20-2)12(10)17)15-7-8-4-3-5-16(8)14(9)18/h6-8,17H,3-5H2,1-2H3.
What are the key properties of 3-hydroxy-2,4-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
3-hydroxy-2,4-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 276.29 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,4-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 22046695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).