2-(2-azabicyclo[2.2.1]heptan-2-yl)-8-(1-hydroxyethyl)-3,6-dimethylquinazolin-4-one

C18H23N3O2 — CID 169212467

IUPAC2-(2-azabicyclo[2.2.1]heptan-2-yl)-8-(1-hydroxyethyl)-3,6-dimethylquinazolin-4-one
SMILESCc1cc(C(C)O)c2nc(N3CC4CCC3C4)n(C)c(=O)c2c1
InChIInChI=1S/C18H23N3O2/c1-10-6-14(11(2)22)16-15(7-10)17(23)20(3)18(19-16)21-9-12-4-5-13(21)8-12/h6-7,11-13,22H,4-5,8-9H2,1-3H3
InChIKeyOCBVFVSSNDSELM-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.28
Rot. Bonds2

About 2-(2-azabicyclo[2.2.1]heptan-2-yl)-8-(1-hydroxyethyl)-3,6-dimethylquinazolin-4-one

2-(2-azabicyclo[2.2.1]heptan-2-yl)-8-(1-hydroxyethyl)-3,6-dimethylquinazolin-4-one (PubChem CID 169212467) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-8-(1-hydroxyethyl)-3,6-dimethylquinazolin-4-one.

Molecular Properties

Compound Name2-(2-azabicyclo[2.2.1]heptan-2-yl)-8-(1-hydroxyethyl)-3,6-dimethylquinazolin-4-one
PubChem CID169212467
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name2-(2-azabicyclo[2.2.1]heptan-2-yl)-8-(1-hydroxyethyl)-3,6-dimethylquinazolin-4-one
SMILESCc1cc(C(C)O)c2nc(N3CC4CCC3C4)n(C)c(=O)c2c1
InChIInChI=1S/C18H23N3O2/c1-10-6-14(11(2)22)16-15(7-10)17(23)20(3)18(19-16)21-9-12-4-5-13(21)8-12/h6-7,11-13,22H,4-5,8-9H2,1-3H3
InChIKeyOCBVFVSSNDSELM-UHFFFAOYSA-N
XLogP2.28
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-8-(1-hydroxyethyl)-3,6-dimethylquinazolin-4-one?
The IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-8-(1-hydroxyethyl)-3,6-dimethylquinazolin-4-one (CID 169212467) is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-8-(1-hydroxyethyl)-3,6-dimethylquinazolin-4-one.
What is the SMILES notation for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-8-(1-hydroxyethyl)-3,6-dimethylquinazolin-4-one?
The canonical SMILES for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-8-(1-hydroxyethyl)-3,6-dimethylquinazolin-4-one is Cc1cc(C(C)O)c2nc(N3CC4CCC3C4)n(C)c(=O)c2c1.
What is the InChIKey of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-8-(1-hydroxyethyl)-3,6-dimethylquinazolin-4-one?
The InChIKey is OCBVFVSSNDSELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-10-6-14(11(2)22)16-15(7-10)17(23)20(3)18(19-16)21-9-12-4-5-13(21)8-12/h6-7,11-13,22H,4-5,8-9H2,1-3H3.
What are the key properties of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-8-(1-hydroxyethyl)-3,6-dimethylquinazolin-4-one?
2-(2-azabicyclo[2.2.1]heptan-2-yl)-8-(1-hydroxyethyl)-3,6-dimethylquinazolin-4-one has a molecular weight of 313.40 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-8-(1-hydroxyethyl)-3,6-dimethylquinazolin-4-one is sourced from PubChem (CID 169212467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).