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

C23H27ClN2O3 — CID 24761493

IUPAC8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride
SMILESCCOc1cc2c(cc1OCC)-n1cccc1C(c1ccc(OC)cc1)NC2.Cl
InChIInChI=1S/C23H26N2O3.ClH/c1-4-27-21-13-17-15-24-23(16-8-10-18(26-3)11-9-16)19-7-6-12-25(19)20(17)14-22(21)28-5-2;/h6-14,23-24H,4-5,15H2,1-3H3;1H
InChIKeyYTFIABHWGVQWEW-UHFFFAOYSA-N
MW414.93 g/mol
LogP4.90
Rot. Bonds6

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

8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride (PubChem CID 24761493) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is 8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride.

Molecular Properties

Compound Name8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride
PubChem CID24761493
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride
SMILESCCOc1cc2c(cc1OCC)-n1cccc1C(c1ccc(OC)cc1)NC2.Cl
InChIInChI=1S/C23H26N2O3.ClH/c1-4-27-21-13-17-15-24-23(16-8-10-18(26-3)11-9-16)19-7-6-12-25(19)20(17)14-22(21)28-5-2;/h6-14,23-24H,4-5,15H2,1-3H3;1H
InChIKeyYTFIABHWGVQWEW-UHFFFAOYSA-N
XLogP4.90
TPSA44.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride?
The IUPAC name of 8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride (CID 24761493) is 8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride.
What is the SMILES notation for 8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride?
The canonical SMILES for 8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride is CCOc1cc2c(cc1OCC)-n1cccc1C(c1ccc(OC)cc1)NC2.Cl.
What is the InChIKey of 8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride?
The InChIKey is YTFIABHWGVQWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3.ClH/c1-4-27-21-13-17-15-24-23(16-8-10-18(26-3)11-9-16)19-7-6-12-25(19)20(17)14-22(21)28-5-2;/h6-14,23-24H,4-5,15H2,1-3H3;1H.
What are the key properties of 8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride?
8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride has a molecular weight of 414.93 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride is sourced from PubChem (CID 24761493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).