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

C25H31ClN2O2 — CID 24748003

IUPAC8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride
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
InChIKeyZTLQZNLNXDXLIU-UHFFFAOYSA-N
MW426.99 g/mol
LogP6.01
Rot. Bonds6

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

8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride (PubChem CID 24748003) has the molecular formula C25H31ClN2O2 and a molecular weight of 426.99 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;hydrochloride.

Molecular Properties

Compound Name8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride
PubChem CID24748003
Molecular FormulaC25H31ClN2O2
Molecular Weight426.99 g/mol
Exact Mass426.21
IUPAC Name8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride
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
InChIKeyZTLQZNLNXDXLIU-UHFFFAOYSA-N
XLogP6.01
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.99
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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;hydrochloride?
The IUPAC name of 8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride (CID 24748003) is 8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride.
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;hydrochloride?
The canonical SMILES for 8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride 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;hydrochloride?
The InChIKey is ZTLQZNLNXDXLIU-UHFFFAOYSA-N. 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.
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;hydrochloride?
8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride has a molecular weight of 426.99 g/mol, XLogP of 6.01, 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;hydrochloride is sourced from PubChem (CID 24748003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).