4-(2-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

C17H15N3O2 — CID 2881967

IUPAC4-(2-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
SMILESO=C1NCC2=C1C(c1ccccc1O)Nc1ccccc1N2
InChIInChI=1S/C17H15N3O2/c21-14-8-4-1-5-10(14)16-15-13(9-18-17(15)22)19-11-6-2-3-7-12(11)20-16/h1-8,16,19-21H,9H2,(H,18,22)
InChIKeyVVYXODYYBJFRRQ-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.35
Rot. Bonds1

About 4-(2-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

4-(2-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one (PubChem CID 2881967) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 4-(2-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one.

Molecular Properties

Compound Name4-(2-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
PubChem CID2881967
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name4-(2-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
SMILESO=C1NCC2=C1C(c1ccccc1O)Nc1ccccc1N2
InChIInChI=1S/C17H15N3O2/c21-14-8-4-1-5-10(14)16-15-13(9-18-17(15)22)19-11-6-2-3-7-12(11)20-16/h1-8,16,19-21H,9H2,(H,18,22)
InChIKeyVVYXODYYBJFRRQ-UHFFFAOYSA-N
XLogP2.35
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The IUPAC name of 4-(2-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one (CID 2881967) is 4-(2-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one.
What is the SMILES notation for 4-(2-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The canonical SMILES for 4-(2-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one is O=C1NCC2=C1C(c1ccccc1O)Nc1ccccc1N2.
What is the InChIKey of 4-(2-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The InChIKey is VVYXODYYBJFRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c21-14-8-4-1-5-10(14)16-15-13(9-18-17(15)22)19-11-6-2-3-7-12(11)20-16/h1-8,16,19-21H,9H2,(H,18,22).
What are the key properties of 4-(2-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
4-(2-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one has a molecular weight of 293.33 g/mol, XLogP of 2.35, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one is sourced from PubChem (CID 2881967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).