7-(4-ethylphenyl)spiro[1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepine-5,1'-cyclohexane]-3-one

C25H28N2O — CID 155667569

IUPAC7-(4-ethylphenyl)spiro[1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepine-5,1'-cyclohexane]-3-one
SMILESCCc1ccc(C2=CC3(CCCCC3)N3C(=O)CCN3c3ccccc32)cc1
InChIInChI=1S/C25H28N2O/c1-2-19-10-12-20(13-11-19)22-18-25(15-6-3-7-16-25)27-24(28)14-17-26(27)23-9-5-4-8-21(22)23/h4-5,8-13,18H,2-3,6-7,14-17H2,1H3
InChIKeyHNNDJQHVSKXXOD-UHFFFAOYSA-N
MW372.51 g/mol
LogP5.35
Rot. Bonds2

About 7-(4-ethylphenyl)spiro[1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepine-5,1'-cyclohexane]-3-one

7-(4-ethylphenyl)spiro[1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepine-5,1'-cyclohexane]-3-one (PubChem CID 155667569) has the molecular formula C25H28N2O and a molecular weight of 372.51 g/mol. Its IUPAC name is 7-(4-ethylphenyl)spiro[1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepine-5,1'-cyclohexane]-3-one.

Molecular Properties

Compound Name7-(4-ethylphenyl)spiro[1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepine-5,1'-cyclohexane]-3-one
PubChem CID155667569
Molecular FormulaC25H28N2O
Molecular Weight372.51 g/mol
Exact Mass372.22
IUPAC Name7-(4-ethylphenyl)spiro[1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepine-5,1'-cyclohexane]-3-one
SMILESCCc1ccc(C2=CC3(CCCCC3)N3C(=O)CCN3c3ccccc32)cc1
InChIInChI=1S/C25H28N2O/c1-2-19-10-12-20(13-11-19)22-18-25(15-6-3-7-16-25)27-24(28)14-17-26(27)23-9-5-4-8-21(22)23/h4-5,8-13,18H,2-3,6-7,14-17H2,1H3
InChIKeyHNNDJQHVSKXXOD-UHFFFAOYSA-N
XLogP5.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(4-ethylphenyl)spiro[1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepine-5,1'-cyclohexane]-3-one?
The IUPAC name of 7-(4-ethylphenyl)spiro[1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepine-5,1'-cyclohexane]-3-one (CID 155667569) is 7-(4-ethylphenyl)spiro[1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepine-5,1'-cyclohexane]-3-one.
What is the SMILES notation for 7-(4-ethylphenyl)spiro[1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepine-5,1'-cyclohexane]-3-one?
The canonical SMILES for 7-(4-ethylphenyl)spiro[1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepine-5,1'-cyclohexane]-3-one is CCc1ccc(C2=CC3(CCCCC3)N3C(=O)CCN3c3ccccc32)cc1.
What is the InChIKey of 7-(4-ethylphenyl)spiro[1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepine-5,1'-cyclohexane]-3-one?
The InChIKey is HNNDJQHVSKXXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O/c1-2-19-10-12-20(13-11-19)22-18-25(15-6-3-7-16-25)27-24(28)14-17-26(27)23-9-5-4-8-21(22)23/h4-5,8-13,18H,2-3,6-7,14-17H2,1H3.
What are the key properties of 7-(4-ethylphenyl)spiro[1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepine-5,1'-cyclohexane]-3-one?
7-(4-ethylphenyl)spiro[1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepine-5,1'-cyclohexane]-3-one has a molecular weight of 372.51 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethylphenyl)spiro[1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepine-5,1'-cyclohexane]-3-one is sourced from PubChem (CID 155667569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).