2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

C24H30N2O3 — CID 68526361

IUPAC2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCCc1cc(=O)nc2n1CC(COc1ccc(C3C4CCCC3CCC4)cc1)O2
InChIInChI=1S/C24H30N2O3/c1-2-19-13-22(27)25-24-26(19)14-21(29-24)15-28-20-11-9-18(10-12-20)23-16-5-3-6-17(23)8-4-7-16/h9-13,16-17,21,23H,2-8,14-15H2,1H3
InChIKeyQQULTGZEFNEWOQ-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.33
Rot. Bonds5

About 2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (PubChem CID 68526361) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
PubChem CID68526361
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCCc1cc(=O)nc2n1CC(COc1ccc(C3C4CCCC3CCC4)cc1)O2
InChIInChI=1S/C24H30N2O3/c1-2-19-13-22(27)25-24-26(19)14-21(29-24)15-28-20-11-9-18(10-12-20)23-16-5-3-6-17(23)8-4-7-16/h9-13,16-17,21,23H,2-8,14-15H2,1H3
InChIKeyQQULTGZEFNEWOQ-UHFFFAOYSA-N
XLogP4.33
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (CID 68526361) is 2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is CCc1cc(=O)nc2n1CC(COc1ccc(C3C4CCCC3CCC4)cc1)O2.
What is the InChIKey of 2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The InChIKey is QQULTGZEFNEWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-2-19-13-22(27)25-24-26(19)14-21(29-24)15-28-20-11-9-18(10-12-20)23-16-5-3-6-17(23)8-4-7-16/h9-13,16-17,21,23H,2-8,14-15H2,1H3.
What are the key properties of 2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one has a molecular weight of 394.52 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 68526361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).