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

C14H16N2O4 — CID 22046634

IUPAC3-hydroxy-2,4-dimethoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-one
SMILESCOc1cc2c(c(OC)c1O)N=CC1CC(=O)CN1C2
InChIInChI=1S/C14H16N2O4/c1-19-11-3-8-6-16-7-10(17)4-9(16)5-15-12(8)14(20-2)13(11)18/h3,5,9,18H,4,6-7H2,1-2H3
InChIKeyMRNDVCIYQGVIIY-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.27
Rot. Bonds2

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

3-hydroxy-2,4-dimethoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-one (PubChem CID 22046634) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-hydroxy-2,4-dimethoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-one.

Molecular Properties

Compound Name3-hydroxy-2,4-dimethoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-one
PubChem CID22046634
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-hydroxy-2,4-dimethoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-one
SMILESCOc1cc2c(c(OC)c1O)N=CC1CC(=O)CN1C2
InChIInChI=1S/C14H16N2O4/c1-19-11-3-8-6-16-7-10(17)4-9(16)5-15-12(8)14(20-2)13(11)18/h3,5,9,18H,4,6-7H2,1-2H3
InChIKeyMRNDVCIYQGVIIY-UHFFFAOYSA-N
XLogP1.27
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,4-dimethoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-one?
The IUPAC name of 3-hydroxy-2,4-dimethoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-one (CID 22046634) is 3-hydroxy-2,4-dimethoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-one.
What is the SMILES notation for 3-hydroxy-2,4-dimethoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-one?
The canonical SMILES for 3-hydroxy-2,4-dimethoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-one is COc1cc2c(c(OC)c1O)N=CC1CC(=O)CN1C2.
What is the InChIKey of 3-hydroxy-2,4-dimethoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-one?
The InChIKey is MRNDVCIYQGVIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-19-11-3-8-6-16-7-10(17)4-9(16)5-15-12(8)14(20-2)13(11)18/h3,5,9,18H,4,6-7H2,1-2H3.
What are the key properties of 3-hydroxy-2,4-dimethoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-one?
3-hydroxy-2,4-dimethoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-one has a molecular weight of 276.29 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,4-dimethoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-one is sourced from PubChem (CID 22046634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).