6-(2-phenylethynyl)spiro[1,3-dihydroquinazoline-2,1'-cyclohexane]-4-one

C21H20N2O — CID 71524504

IUPAC6-(2-phenylethynyl)spiro[1,3-dihydroquinazoline-2,1'-cyclohexane]-4-one
SMILESO=C1NC2(CCCCC2)Nc2ccc(C#Cc3ccccc3)cc21
InChIInChI=1S/C21H20N2O/c24-20-18-15-17(10-9-16-7-3-1-4-8-16)11-12-19(18)22-21(23-20)13-5-2-6-14-21/h1,3-4,7-8,11-12,15,22H,2,5-6,13-14H2,(H,23,24)
InChIKeyUQHMDSABZDLIGM-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.90
Rot. Bonds

About 6-(2-phenylethynyl)spiro[1,3-dihydroquinazoline-2,1'-cyclohexane]-4-one

6-(2-phenylethynyl)spiro[1,3-dihydroquinazoline-2,1'-cyclohexane]-4-one (PubChem CID 71524504) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is 6-(2-phenylethynyl)spiro[1,3-dihydroquinazoline-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name6-(2-phenylethynyl)spiro[1,3-dihydroquinazoline-2,1'-cyclohexane]-4-one
PubChem CID71524504
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name6-(2-phenylethynyl)spiro[1,3-dihydroquinazoline-2,1'-cyclohexane]-4-one
SMILESO=C1NC2(CCCCC2)Nc2ccc(C#Cc3ccccc3)cc21
InChIInChI=1S/C21H20N2O/c24-20-18-15-17(10-9-16-7-3-1-4-8-16)11-12-19(18)22-21(23-20)13-5-2-6-14-21/h1,3-4,7-8,11-12,15,22H,2,5-6,13-14H2,(H,23,24)
InChIKeyUQHMDSABZDLIGM-UHFFFAOYSA-N
XLogP3.90
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-phenylethynyl)spiro[1,3-dihydroquinazoline-2,1'-cyclohexane]-4-one?
The IUPAC name of 6-(2-phenylethynyl)spiro[1,3-dihydroquinazoline-2,1'-cyclohexane]-4-one (CID 71524504) is 6-(2-phenylethynyl)spiro[1,3-dihydroquinazoline-2,1'-cyclohexane]-4-one.
What is the SMILES notation for 6-(2-phenylethynyl)spiro[1,3-dihydroquinazoline-2,1'-cyclohexane]-4-one?
The canonical SMILES for 6-(2-phenylethynyl)spiro[1,3-dihydroquinazoline-2,1'-cyclohexane]-4-one is O=C1NC2(CCCCC2)Nc2ccc(C#Cc3ccccc3)cc21.
What is the InChIKey of 6-(2-phenylethynyl)spiro[1,3-dihydroquinazoline-2,1'-cyclohexane]-4-one?
The InChIKey is UQHMDSABZDLIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O/c24-20-18-15-17(10-9-16-7-3-1-4-8-16)11-12-19(18)22-21(23-20)13-5-2-6-14-21/h1,3-4,7-8,11-12,15,22H,2,5-6,13-14H2,(H,23,24).
What are the key properties of 6-(2-phenylethynyl)spiro[1,3-dihydroquinazoline-2,1'-cyclohexane]-4-one?
6-(2-phenylethynyl)spiro[1,3-dihydroquinazoline-2,1'-cyclohexane]-4-one has a molecular weight of 316.40 g/mol, XLogP of 3.90, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-phenylethynyl)spiro[1,3-dihydroquinazoline-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 71524504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).