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

C23H27FN2O3 — CID 25073609

IUPAC2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESO=c1cc(CF)n2c(n1)OC(COc1ccc(C3C4CCCC3CCC4)cc1)C2
InChIInChI=1S/C23H27FN2O3/c24-12-18-11-21(27)25-23-26(18)13-20(29-23)14-28-19-9-7-17(8-10-19)22-15-3-1-4-16(22)6-2-5-15/h7-11,15-16,20,22H,1-6,12-14H2
InChIKeyXQTXKEJJDNTQRE-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.24
Rot. Bonds5

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

2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (PubChem CID 25073609) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-(fluoromethyl)-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-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
PubChem CID25073609
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESO=c1cc(CF)n2c(n1)OC(COc1ccc(C3C4CCCC3CCC4)cc1)C2
InChIInChI=1S/C23H27FN2O3/c24-12-18-11-21(27)25-23-26(18)13-20(29-23)14-28-19-9-7-17(8-10-19)22-15-3-1-4-16(22)6-2-5-15/h7-11,15-16,20,22H,1-6,12-14H2
InChIKeyXQTXKEJJDNTQRE-UHFFFAOYSA-N
XLogP4.24
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.24
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-(fluoromethyl)-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-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (CID 25073609) is 2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-(fluoromethyl)-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-(fluoromethyl)-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-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is O=c1cc(CF)n2c(n1)OC(COc1ccc(C3C4CCCC3CCC4)cc1)C2.
What is the InChIKey of 2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The InChIKey is XQTXKEJJDNTQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c24-12-18-11-21(27)25-23-26(18)13-20(29-23)14-28-19-9-7-17(8-10-19)22-15-3-1-4-16(22)6-2-5-15/h7-11,15-16,20,22H,1-6,12-14H2.
What are the key properties of 2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one has a molecular weight of 398.48 g/mol, XLogP of 4.24, 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-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 25073609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).