4-(4-ethylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine

C20H20N2 — CID 4033855

IUPAC4-(4-ethylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
SMILESCCc1ccc(C2NCc3ccccc3-n3cccc32)cc1
InChIInChI=1S/C20H20N2/c1-2-15-9-11-16(12-10-15)20-19-8-5-13-22(19)18-7-4-3-6-17(18)14-21-20/h3-13,20-21H,2,14H2,1H3
InChIKeyGSEBLWRBGMXPQH-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.23
Rot. Bonds2

About 4-(4-ethylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine

4-(4-ethylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine (PubChem CID 4033855) has the molecular formula C20H20N2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name4-(4-ethylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
PubChem CID4033855
Molecular FormulaC20H20N2
Molecular Weight288.39 g/mol
Exact Mass288.16
IUPAC Name4-(4-ethylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
SMILESCCc1ccc(C2NCc3ccccc3-n3cccc32)cc1
InChIInChI=1S/C20H20N2/c1-2-15-9-11-16(12-10-15)20-19-8-5-13-22(19)18-7-4-3-6-17(18)14-21-20/h3-13,20-21H,2,14H2,1H3
InChIKeyGSEBLWRBGMXPQH-UHFFFAOYSA-N
XLogP4.23
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The IUPAC name of 4-(4-ethylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine (CID 4033855) is 4-(4-ethylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for 4-(4-ethylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The canonical SMILES for 4-(4-ethylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine is CCc1ccc(C2NCc3ccccc3-n3cccc32)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The InChIKey is GSEBLWRBGMXPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2/c1-2-15-9-11-16(12-10-15)20-19-8-5-13-22(19)18-7-4-3-6-17(18)14-21-20/h3-13,20-21H,2,14H2,1H3.
What are the key properties of 4-(4-ethylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
4-(4-ethylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine has a molecular weight of 288.39 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 4033855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).