2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-3-methoxyphenol;hydrochloride

C23H27ClN2O4 — CID 24748002

IUPAC2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-3-methoxyphenol;hydrochloride
SMILESCCOc1cc2c(cc1OCC)-n1cccc1C(c1c(O)cccc1OC)NC2.Cl
InChIInChI=1S/C23H26N2O4.ClH/c1-4-28-20-12-15-14-24-23(22-18(26)9-6-10-19(22)27-3)16-8-7-11-25(16)17(15)13-21(20)29-5-2;/h6-13,23-24,26H,4-5,14H2,1-3H3;1H
InChIKeyUFUWLYYBDHVRFX-UHFFFAOYSA-N
MW430.93 g/mol
LogP4.60
Rot. Bonds6

About 2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-3-methoxyphenol;hydrochloride

2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-3-methoxyphenol;hydrochloride (PubChem CID 24748002) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is 2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-3-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-3-methoxyphenol;hydrochloride
PubChem CID24748002
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-3-methoxyphenol;hydrochloride
SMILESCCOc1cc2c(cc1OCC)-n1cccc1C(c1c(O)cccc1OC)NC2.Cl
InChIInChI=1S/C23H26N2O4.ClH/c1-4-28-20-12-15-14-24-23(22-18(26)9-6-10-19(22)27-3)16-8-7-11-25(16)17(15)13-21(20)29-5-2;/h6-13,23-24,26H,4-5,14H2,1-3H3;1H
InChIKeyUFUWLYYBDHVRFX-UHFFFAOYSA-N
XLogP4.60
TPSA64.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride
CID 24747992
4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride
CID 53352447
8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 3434254
(4R)-4-(4-chlorophenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 1263304
(4R)-8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 1263709
8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride
CID 53352361
(4S)-8,9-diethoxy-4-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium
CID 7125398
(4S)-4-(4-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 92716447
(4R)-4-cyclohexyl-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium
CID 7304608
(4S)-4-(2,4-dimethylphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium
CID 7125387
4-(4-fluoro-3-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 4084710
1-(2,6-dimethylphenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3948451

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)-3-methoxyphenol;hydrochloride?
The IUPAC name of 2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-3-methoxyphenol;hydrochloride (CID 24748002) is 2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-3-methoxyphenol;hydrochloride.
What is the SMILES notation for 2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-3-methoxyphenol;hydrochloride?
The canonical SMILES for 2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-3-methoxyphenol;hydrochloride is CCOc1cc2c(cc1OCC)-n1cccc1C(c1c(O)cccc1OC)NC2.Cl.
What is the InChIKey of 2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-3-methoxyphenol;hydrochloride?
The InChIKey is UFUWLYYBDHVRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4.ClH/c1-4-28-20-12-15-14-24-23(22-18(26)9-6-10-19(22)27-3)16-8-7-11-25(16)17(15)13-21(20)29-5-2;/h6-13,23-24,26H,4-5,14H2,1-3H3;1H.
What are the key properties of 2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-3-methoxyphenol;hydrochloride?
2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-3-methoxyphenol;hydrochloride has a molecular weight of 430.93 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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)-3-methoxyphenol;hydrochloride is sourced from PubChem (CID 24748002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).