3,9-dihydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C13H16N2O4 — CID 53462372

IUPAC3,9-dihydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1O)NCC1CCC(O)N1C2=O
InChIInChI=1S/C13H16N2O4/c1-19-11-4-8-9(5-10(11)16)14-6-7-2-3-12(17)15(7)13(8)18/h4-5,7,12,14,16-17H,2-3,6H2,1H3
InChIKeyRGLHUTLVRQIRSK-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.75
Rot. Bonds1

About 3,9-dihydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

3,9-dihydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 53462372) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3,9-dihydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name3,9-dihydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID53462372
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3,9-dihydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1O)NCC1CCC(O)N1C2=O
InChIInChI=1S/C13H16N2O4/c1-19-11-4-8-9(5-10(11)16)14-6-7-2-3-12(17)15(7)13(8)18/h4-5,7,12,14,16-17H,2-3,6H2,1H3
InChIKeyRGLHUTLVRQIRSK-UHFFFAOYSA-N
XLogP0.75
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,9-dihydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of 3,9-dihydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 53462372) is 3,9-dihydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for 3,9-dihydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for 3,9-dihydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1O)NCC1CCC(O)N1C2=O.
What is the InChIKey of 3,9-dihydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is RGLHUTLVRQIRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-19-11-4-8-9(5-10(11)16)14-6-7-2-3-12(17)15(7)13(8)18/h4-5,7,12,14,16-17H,2-3,6H2,1H3.
What are the key properties of 3,9-dihydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
3,9-dihydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 264.28 g/mol, XLogP of 0.75, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dihydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 53462372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).