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

C20H21ClN2O2 — CID 6602850

IUPAC2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol;hydrochloride
SMILESCCOc1cccc(C2NCc3ccccc3-n3cccc32)c1O.Cl
InChIInChI=1S/C20H20N2O2.ClH/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;1H
InChIKeyWBXMODKHKWKTPC-UHFFFAOYSA-N
MW356.85 g/mol
LogP4.20
Rot. Bonds3

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

2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol;hydrochloride (PubChem CID 6602850) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol;hydrochloride
PubChem CID6602850
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol;hydrochloride
SMILESCCOc1cccc(C2NCc3ccccc3-n3cccc32)c1O.Cl
InChIInChI=1S/C20H20N2O2.ClH/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;1H
InChIKeyWBXMODKHKWKTPC-UHFFFAOYSA-N
XLogP4.20
TPSA46.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.20
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;hydrochloride?
The IUPAC name of 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol;hydrochloride (CID 6602850) is 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol;hydrochloride.
What is the SMILES notation for 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol;hydrochloride?
The canonical SMILES for 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol;hydrochloride is CCOc1cccc(C2NCc3ccccc3-n3cccc32)c1O.Cl.
What is the InChIKey of 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol;hydrochloride?
The InChIKey is WBXMODKHKWKTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2.ClH/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;1H.
What are the key properties of 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol;hydrochloride?
2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-6-ethoxyphenol;hydrochloride has a molecular weight of 356.85 g/mol, XLogP of 4.20, 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;hydrochloride is sourced from PubChem (CID 6602850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).