[(6aS)-2-methoxy-5-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl] hypoiodite

C14H17IN2O3 — CID 126689852

IUPAC[(6aS)-2-methoxy-5-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl] hypoiodite
SMILESCOc1cc2c(cc1OI)N(C)C[C@@H]1CCCN1C2=O
InChIInChI=1S/C14H17IN2O3/c1-16-8-9-4-3-5-17(9)14(18)10-6-12(19-2)13(20-15)7-11(10)16/h6-7,9H,3-5,8H2,1-2H3/t9-/m0/s1
InChIKeyCQDOAAVWSNDZAA-VIFPVBQESA-N
MW388.21 g/mol
LogP2.48
Rot. Bonds2

About [(6aS)-2-methoxy-5-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl] hypoiodite

[(6aS)-2-methoxy-5-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl] hypoiodite (PubChem CID 126689852) has the molecular formula C14H17IN2O3 and a molecular weight of 388.21 g/mol. Its IUPAC name is [(6aS)-2-methoxy-5-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl] hypoiodite.

Molecular Properties

Compound Name[(6aS)-2-methoxy-5-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl] hypoiodite
PubChem CID126689852
Molecular FormulaC14H17IN2O3
Molecular Weight388.21 g/mol
Exact Mass388.03
IUPAC Name[(6aS)-2-methoxy-5-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl] hypoiodite
SMILESCOc1cc2c(cc1OI)N(C)C[C@@H]1CCCN1C2=O
InChIInChI=1S/C14H17IN2O3/c1-16-8-9-4-3-5-17(9)14(18)10-6-12(19-2)13(20-15)7-11(10)16/h6-7,9H,3-5,8H2,1-2H3/t9-/m0/s1
InChIKeyCQDOAAVWSNDZAA-VIFPVBQESA-N
XLogP2.48
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6aS)-2-methoxy-5-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl] hypoiodite?
The IUPAC name of [(6aS)-2-methoxy-5-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl] hypoiodite (CID 126689852) is [(6aS)-2-methoxy-5-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl] hypoiodite.
What is the SMILES notation for [(6aS)-2-methoxy-5-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl] hypoiodite?
The canonical SMILES for [(6aS)-2-methoxy-5-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl] hypoiodite is COc1cc2c(cc1OI)N(C)C[C@@H]1CCCN1C2=O.
What is the InChIKey of [(6aS)-2-methoxy-5-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl] hypoiodite?
The InChIKey is CQDOAAVWSNDZAA-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17IN2O3/c1-16-8-9-4-3-5-17(9)14(18)10-6-12(19-2)13(20-15)7-11(10)16/h6-7,9H,3-5,8H2,1-2H3/t9-/m0/s1.
What are the key properties of [(6aS)-2-methoxy-5-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl] hypoiodite?
[(6aS)-2-methoxy-5-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl] hypoiodite has a molecular weight of 388.21 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS)-2-methoxy-5-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl] hypoiodite is sourced from PubChem (CID 126689852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).