2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol

C20H20N2O2 — CID 3239160

IUPAC2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol
SMILESCCOc1cccc(C2NCc3ccccc3-n3cccc32)c1O
InChIInChI=1S/C20H20N2O2/c1-2-24-18-11-5-8-15(20(18)23)19-17-10-6-12-22(17)16-9-4-3-7-14(16)13-21-19/h3-12,19,21,23H,2,13H2,1H3
InChIKeyVKGYRFKOXCRQAY-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.77
Rot. Bonds3

About 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol

2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol (PubChem CID 3239160) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol.

Molecular Properties

Compound Name2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol
PubChem CID3239160
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol
SMILESCCOc1cccc(C2NCc3ccccc3-n3cccc32)c1O
InChIInChI=1S/C20H20N2O2/c1-2-24-18-11-5-8-15(20(18)23)19-17-10-6-12-22(17)16-9-4-3-7-14(16)13-21-19/h3-12,19,21,23H,2,13H2,1H3
InChIKeyVKGYRFKOXCRQAY-UHFFFAOYSA-N
XLogP3.77
TPSA46.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.77
H-Bond Donors ≤ 52
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 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol?
The IUPAC name of 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol (CID 3239160) is 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol.
What is the SMILES notation for 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol?
The canonical SMILES for 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol is CCOc1cccc(C2NCc3ccccc3-n3cccc32)c1O.
What is the InChIKey of 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol?
The InChIKey is VKGYRFKOXCRQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-2-24-18-11-5-8-15(20(18)23)19-17-10-6-12-22(17)16-9-4-3-7-14(16)13-21-19/h3-12,19,21,23H,2,13H2,1H3.
What are the key properties of 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol?
2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol has a molecular weight of 320.39 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol is sourced from PubChem (CID 3239160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).