8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride

C25H30ClN2O2- — CID 53352361

IUPAC8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride
SMILESCCOc1cc2c(cc1OCC)-n1cccc1C(c1ccc(C(C)C)cc1)NC2.[Cl-]
InChIInChI=1S/C25H30N2O2.ClH/c1-5-28-23-14-20-16-26-25(19-11-9-18(10-12-19)17(3)4)21-8-7-13-27(21)22(20)15-24(23)29-6-2;/h7-15,17,25-26H,5-6,16H2,1-4H3;1H/p-1
InChIKeyZTLQZNLNXDXLIU-UHFFFAOYSA-M
MW425.98 g/mol
LogP2.59
Rot. Bonds6

About 8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride

8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride (PubChem CID 53352361) has the molecular formula C25H30ClN2O2- and a molecular weight of 425.98 g/mol. Its IUPAC name is 8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride.

Molecular Properties

Compound Name8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride
PubChem CID53352361
Molecular FormulaC25H30ClN2O2-
Molecular Weight425.98 g/mol
Exact Mass425.20
IUPAC Name8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride
SMILESCCOc1cc2c(cc1OCC)-n1cccc1C(c1ccc(C(C)C)cc1)NC2.[Cl-]
InChIInChI=1S/C25H30N2O2.ClH/c1-5-28-23-14-20-16-26-25(19-11-9-18(10-12-19)17(3)4)21-8-7-13-27(21)22(20)15-24(23)29-6-2;/h7-15,17,25-26H,5-6,16H2,1-4H3;1H/p-1
InChIKeyZTLQZNLNXDXLIU-UHFFFAOYSA-M
XLogP2.59
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.98
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 1263709
(4R)-4-(4-chlorophenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 1263304
8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 3434254
4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride
CID 53352447
4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride
CID 24747992
2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-3-methoxyphenol;hydrochloride
CID 24748002
(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
4-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 4646399
4-(4-fluoro-3-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 4084710
(4S)-8,9-diethoxy-4-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium
CID 7125398
(4S)-4-(2,4-dimethylphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium
CID 7125387

Frequently Asked Questions

What is the IUPAC name of 8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride?
The IUPAC name of 8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride (CID 53352361) is 8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride.
What is the SMILES notation for 8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride?
The canonical SMILES for 8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride is CCOc1cc2c(cc1OCC)-n1cccc1C(c1ccc(C(C)C)cc1)NC2.[Cl-].
What is the InChIKey of 8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride?
The InChIKey is ZTLQZNLNXDXLIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H30N2O2.ClH/c1-5-28-23-14-20-16-26-25(19-11-9-18(10-12-19)17(3)4)21-8-7-13-27(21)22(20)15-24(23)29-6-2;/h7-15,17,25-26H,5-6,16H2,1-4H3;1H/p-1.
What are the key properties of 8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride?
8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride has a molecular weight of 425.98 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride is sourced from PubChem (CID 53352361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).