2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride

C22H25ClN2O3 — CID 24747988

IUPAC2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride
SMILESCCOc1cc2c(cc1OCC)-n1cccc1C(c1ccccc1O)NC2.Cl
InChIInChI=1S/C22H24N2O3.ClH/c1-3-26-20-12-15-14-23-22(16-8-5-6-10-19(16)25)17-9-7-11-24(17)18(15)13-21(20)27-4-2;/h5-13,22-23,25H,3-4,14H2,1-2H3;1H
InChIKeyMYBQJNCRHLVFQR-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.59
Rot. Bonds5

About 2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride

2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride (PubChem CID 24747988) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is 2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride.

Molecular Properties

Compound Name2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride
PubChem CID24747988
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride
SMILESCCOc1cc2c(cc1OCC)-n1cccc1C(c1ccccc1O)NC2.Cl
InChIInChI=1S/C22H24N2O3.ClH/c1-3-26-20-12-15-14-23-22(16-8-5-6-10-19(16)25)17-9-7-11-24(17)18(15)13-21(20)27-4-2;/h5-13,22-23,25H,3-4,14H2,1-2H3;1H
InChIKeyMYBQJNCRHLVFQR-UHFFFAOYSA-N
XLogP4.59
TPSA55.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride?
The IUPAC name of 2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride (CID 24747988) is 2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride.
What is the SMILES notation for 2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride?
The canonical SMILES for 2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride is CCOc1cc2c(cc1OCC)-n1cccc1C(c1ccccc1O)NC2.Cl.
What is the InChIKey of 2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride?
The InChIKey is MYBQJNCRHLVFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3.ClH/c1-3-26-20-12-15-14-23-22(16-8-5-6-10-19(16)25)17-9-7-11-24(17)18(15)13-21(20)27-4-2;/h5-13,22-23,25H,3-4,14H2,1-2H3;1H.
What are the key properties of 2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride?
2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride has a molecular weight of 400.91 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride is sourced from PubChem (CID 24747988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).