4-(4-ethylphenyl)-7-methoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine

C21H22N2O — CID 4685757

IUPAC4-(4-ethylphenyl)-7-methoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
SMILESCCc1ccc(C2NCc3c(OC)cccc3-n3cccc32)cc1
InChIInChI=1S/C21H22N2O/c1-3-15-9-11-16(12-10-15)21-19-7-5-13-23(19)18-6-4-8-20(24-2)17(18)14-22-21/h4-13,21-22H,3,14H2,1-2H3
InChIKeyLOKRTCCBPKXYIZ-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.24
Rot. Bonds3

About 4-(4-ethylphenyl)-7-methoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine

4-(4-ethylphenyl)-7-methoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine (PubChem CID 4685757) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-7-methoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name4-(4-ethylphenyl)-7-methoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
PubChem CID4685757
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name4-(4-ethylphenyl)-7-methoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
SMILESCCc1ccc(C2NCc3c(OC)cccc3-n3cccc32)cc1
InChIInChI=1S/C21H22N2O/c1-3-15-9-11-16(12-10-15)21-19-7-5-13-23(19)18-6-4-8-20(24-2)17(18)14-22-21/h4-13,21-22H,3,14H2,1-2H3
InChIKeyLOKRTCCBPKXYIZ-UHFFFAOYSA-N
XLogP4.24
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-7-methoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The IUPAC name of 4-(4-ethylphenyl)-7-methoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine (CID 4685757) is 4-(4-ethylphenyl)-7-methoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for 4-(4-ethylphenyl)-7-methoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The canonical SMILES for 4-(4-ethylphenyl)-7-methoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine is CCc1ccc(C2NCc3c(OC)cccc3-n3cccc32)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-7-methoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The InChIKey is LOKRTCCBPKXYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-3-15-9-11-16(12-10-15)21-19-7-5-13-23(19)18-6-4-8-20(24-2)17(18)14-22-21/h4-13,21-22H,3,14H2,1-2H3.
What are the key properties of 4-(4-ethylphenyl)-7-methoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
4-(4-ethylphenyl)-7-methoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine has a molecular weight of 318.42 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-7-methoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 4685757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).