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

C23H26N2O3 — CID 3434254

IUPAC8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
SMILESCCOc1cc2c(cc1OCC)-n1cccc1C(c1ccc(OC)cc1)NC2
InChIInChI=1S/C23H26N2O3/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
InChIKeyUGUYYNKNGIVOOY-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.48
Rot. Bonds6

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

8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine (PubChem CID 3434254) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
PubChem CID3434254
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
SMILESCCOc1cc2c(cc1OCC)-n1cccc1C(c1ccc(OC)cc1)NC2
InChIInChI=1S/C23H26N2O3/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
InChIKeyUGUYYNKNGIVOOY-UHFFFAOYSA-N
XLogP4.48
TPSA44.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.48
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?
The IUPAC name of 8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine (CID 3434254) is 8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for 8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The canonical SMILES for 8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine is CCOc1cc2c(cc1OCC)-n1cccc1C(c1ccc(OC)cc1)NC2.
What is the InChIKey of 8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The InChIKey is UGUYYNKNGIVOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/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.
What are the key properties of 8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine has a molecular weight of 378.47 g/mol, XLogP of 4.48, 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 is sourced from PubChem (CID 3434254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).