spiro[2,6-dihydropyrazolo[4,3-d][3]benzazepine-5,1'-cyclohexane]-3-one

C16H17N3O — CID 2975233

IUPACspiro[2,6-dihydropyrazolo[4,3-d][3]benzazepine-5,1'-cyclohexane]-3-one
SMILESO=C1NN=C2C1=NC1(CCCCC1)Cc1ccccc12
InChIInChI=1S/C16H17N3O/c20-15-14-13(18-19-15)12-7-3-2-6-11(12)10-16(17-14)8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-10H2,(H,19,20)
InChIKeyMXTRJXWLQJSAQM-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.22
Rot. Bonds

About spiro[2,6-dihydropyrazolo[4,3-d][3]benzazepine-5,1'-cyclohexane]-3-one

spiro[2,6-dihydropyrazolo[4,3-d][3]benzazepine-5,1'-cyclohexane]-3-one (PubChem CID 2975233) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is spiro[2,6-dihydropyrazolo[4,3-d][3]benzazepine-5,1'-cyclohexane]-3-one.

Molecular Properties

Compound Namespiro[2,6-dihydropyrazolo[4,3-d][3]benzazepine-5,1'-cyclohexane]-3-one
PubChem CID2975233
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Namespiro[2,6-dihydropyrazolo[4,3-d][3]benzazepine-5,1'-cyclohexane]-3-one
SMILESO=C1NN=C2C1=NC1(CCCCC1)Cc1ccccc12
InChIInChI=1S/C16H17N3O/c20-15-14-13(18-19-15)12-7-3-2-6-11(12)10-16(17-14)8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-10H2,(H,19,20)
InChIKeyMXTRJXWLQJSAQM-UHFFFAOYSA-N
XLogP2.22
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of spiro[2,6-dihydropyrazolo[4,3-d][3]benzazepine-5,1'-cyclohexane]-3-one?
The IUPAC name of spiro[2,6-dihydropyrazolo[4,3-d][3]benzazepine-5,1'-cyclohexane]-3-one (CID 2975233) is spiro[2,6-dihydropyrazolo[4,3-d][3]benzazepine-5,1'-cyclohexane]-3-one.
What is the SMILES notation for spiro[2,6-dihydropyrazolo[4,3-d][3]benzazepine-5,1'-cyclohexane]-3-one?
The canonical SMILES for spiro[2,6-dihydropyrazolo[4,3-d][3]benzazepine-5,1'-cyclohexane]-3-one is O=C1NN=C2C1=NC1(CCCCC1)Cc1ccccc12.
What is the InChIKey of spiro[2,6-dihydropyrazolo[4,3-d][3]benzazepine-5,1'-cyclohexane]-3-one?
The InChIKey is MXTRJXWLQJSAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c20-15-14-13(18-19-15)12-7-3-2-6-11(12)10-16(17-14)8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-10H2,(H,19,20).
What are the key properties of spiro[2,6-dihydropyrazolo[4,3-d][3]benzazepine-5,1'-cyclohexane]-3-one?
spiro[2,6-dihydropyrazolo[4,3-d][3]benzazepine-5,1'-cyclohexane]-3-one has a molecular weight of 267.33 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[2,6-dihydropyrazolo[4,3-d][3]benzazepine-5,1'-cyclohexane]-3-one is sourced from PubChem (CID 2975233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).