1-benzylspiro[3H-quinazoline-2,1'-cyclohexane]-4-one

C20H22N2O — CID 13441558

IUPAC1-benzylspiro[3H-quinazoline-2,1'-cyclohexane]-4-one
SMILESO=C1NC2(CCCCC2)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C20H22N2O/c23-19-17-11-5-6-12-18(17)22(15-16-9-3-1-4-10-16)20(21-19)13-7-2-8-14-20/h1,3-6,9-12H,2,7-8,13-15H2,(H,21,23)
InChIKeyJYHRNRGXXHMLMO-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.10
Rot. Bonds2

About 1-benzylspiro[3H-quinazoline-2,1'-cyclohexane]-4-one

1-benzylspiro[3H-quinazoline-2,1'-cyclohexane]-4-one (PubChem CID 13441558) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-benzylspiro[3H-quinazoline-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name1-benzylspiro[3H-quinazoline-2,1'-cyclohexane]-4-one
PubChem CID13441558
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name1-benzylspiro[3H-quinazoline-2,1'-cyclohexane]-4-one
SMILESO=C1NC2(CCCCC2)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C20H22N2O/c23-19-17-11-5-6-12-18(17)22(15-16-9-3-1-4-10-16)20(21-19)13-7-2-8-14-20/h1,3-6,9-12H,2,7-8,13-15H2,(H,21,23)
InChIKeyJYHRNRGXXHMLMO-UHFFFAOYSA-N
XLogP4.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzylspiro[3H-quinazoline-2,1'-cyclohexane]-4-one?
The IUPAC name of 1-benzylspiro[3H-quinazoline-2,1'-cyclohexane]-4-one (CID 13441558) is 1-benzylspiro[3H-quinazoline-2,1'-cyclohexane]-4-one.
What is the SMILES notation for 1-benzylspiro[3H-quinazoline-2,1'-cyclohexane]-4-one?
The canonical SMILES for 1-benzylspiro[3H-quinazoline-2,1'-cyclohexane]-4-one is O=C1NC2(CCCCC2)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 1-benzylspiro[3H-quinazoline-2,1'-cyclohexane]-4-one?
The InChIKey is JYHRNRGXXHMLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c23-19-17-11-5-6-12-18(17)22(15-16-9-3-1-4-10-16)20(21-19)13-7-2-8-14-20/h1,3-6,9-12H,2,7-8,13-15H2,(H,21,23).
What are the key properties of 1-benzylspiro[3H-quinazoline-2,1'-cyclohexane]-4-one?
1-benzylspiro[3H-quinazoline-2,1'-cyclohexane]-4-one has a molecular weight of 306.41 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylspiro[3H-quinazoline-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 13441558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).