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

C20H17ClN2 — CID 10268013

IUPAC7-chloro-4-(4-ethylphenyl)-6H-pyrrolo[1,2-a][1,4]benzodiazepine
SMILESCCc1ccc(C2=NCc3c(Cl)cccc3-n3cccc32)cc1
InChIInChI=1S/C20H17ClN2/c1-2-14-8-10-15(11-9-14)20-19-7-4-12-23(19)18-6-3-5-17(21)16(18)13-22-20/h3-12H,2,13H2,1H3
InChIKeyBHVFVKXLDXUCKX-UHFFFAOYSA-N
MW320.82 g/mol
LogP5.04
Rot. Bonds2

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

7-chloro-4-(4-ethylphenyl)-6H-pyrrolo[1,2-a][1,4]benzodiazepine (PubChem CID 10268013) has the molecular formula C20H17ClN2 and a molecular weight of 320.82 g/mol. Its IUPAC name is 7-chloro-4-(4-ethylphenyl)-6H-pyrrolo[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name7-chloro-4-(4-ethylphenyl)-6H-pyrrolo[1,2-a][1,4]benzodiazepine
PubChem CID10268013
Molecular FormulaC20H17ClN2
Molecular Weight320.82 g/mol
Exact Mass320.11
IUPAC Name7-chloro-4-(4-ethylphenyl)-6H-pyrrolo[1,2-a][1,4]benzodiazepine
SMILESCCc1ccc(C2=NCc3c(Cl)cccc3-n3cccc32)cc1
InChIInChI=1S/C20H17ClN2/c1-2-14-8-10-15(11-9-14)20-19-7-4-12-23(19)18-6-3-5-17(21)16(18)13-22-20/h3-12H,2,13H2,1H3
InChIKeyBHVFVKXLDXUCKX-UHFFFAOYSA-N
XLogP5.04
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.82
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(4-ethylphenyl)-6H-pyrrolo[1,2-a][1,4]benzodiazepine?
The IUPAC name of 7-chloro-4-(4-ethylphenyl)-6H-pyrrolo[1,2-a][1,4]benzodiazepine (CID 10268013) is 7-chloro-4-(4-ethylphenyl)-6H-pyrrolo[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for 7-chloro-4-(4-ethylphenyl)-6H-pyrrolo[1,2-a][1,4]benzodiazepine?
The canonical SMILES for 7-chloro-4-(4-ethylphenyl)-6H-pyrrolo[1,2-a][1,4]benzodiazepine is CCc1ccc(C2=NCc3c(Cl)cccc3-n3cccc32)cc1.
What is the InChIKey of 7-chloro-4-(4-ethylphenyl)-6H-pyrrolo[1,2-a][1,4]benzodiazepine?
The InChIKey is BHVFVKXLDXUCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2/c1-2-14-8-10-15(11-9-14)20-19-7-4-12-23(19)18-6-3-5-17(21)16(18)13-22-20/h3-12H,2,13H2,1H3.
What are the key properties of 7-chloro-4-(4-ethylphenyl)-6H-pyrrolo[1,2-a][1,4]benzodiazepine?
7-chloro-4-(4-ethylphenyl)-6H-pyrrolo[1,2-a][1,4]benzodiazepine has a molecular weight of 320.82 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(4-ethylphenyl)-6H-pyrrolo[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 10268013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).