5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1-methyl-1,3-diazinan-2-one

C19H26N2O3 — CID 70927908

IUPAC5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1-methyl-1,3-diazinan-2-one
SMILESCOc1ccc(C2CNC(=O)N(C)C2)cc1O[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C19H26N2O3/c1-21-11-15(10-20-19(21)22)13-5-6-16(23-2)18(9-13)24-17-8-12-3-4-14(17)7-12/h5-6,9,12,14-15,17H,3-4,7-8,10-11H2,1-2H3,(H,20,22)/t12-,14+,15?,17+/m1/s1
InChIKeyQSNKKOJOFBRLNM-KLYCGDDUSA-N
MW330.43 g/mol
LogP3.00
Rot. Bonds4

About 5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1-methyl-1,3-diazinan-2-one

5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1-methyl-1,3-diazinan-2-one (PubChem CID 70927908) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1-methyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1-methyl-1,3-diazinan-2-one
PubChem CID70927908
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1-methyl-1,3-diazinan-2-one
SMILESCOc1ccc(C2CNC(=O)N(C)C2)cc1O[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C19H26N2O3/c1-21-11-15(10-20-19(21)22)13-5-6-16(23-2)18(9-13)24-17-8-12-3-4-14(17)7-12/h5-6,9,12,14-15,17H,3-4,7-8,10-11H2,1-2H3,(H,20,22)/t12-,14+,15?,17+/m1/s1
InChIKeyQSNKKOJOFBRLNM-KLYCGDDUSA-N
XLogP3.00
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1-methyl-1,3-diazinan-2-one?
The IUPAC name of 5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1-methyl-1,3-diazinan-2-one (CID 70927908) is 5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1-methyl-1,3-diazinan-2-one.
What is the SMILES notation for 5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1-methyl-1,3-diazinan-2-one?
The canonical SMILES for 5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1-methyl-1,3-diazinan-2-one is COc1ccc(C2CNC(=O)N(C)C2)cc1O[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of 5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1-methyl-1,3-diazinan-2-one?
The InChIKey is QSNKKOJOFBRLNM-KLYCGDDUSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-21-11-15(10-20-19(21)22)13-5-6-16(23-2)18(9-13)24-17-8-12-3-4-14(17)7-12/h5-6,9,12,14-15,17H,3-4,7-8,10-11H2,1-2H3,(H,20,22)/t12-,14+,15?,17+/m1/s1.
What are the key properties of 5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1-methyl-1,3-diazinan-2-one?
5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1-methyl-1,3-diazinan-2-one has a molecular weight of 330.43 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1-methyl-1,3-diazinan-2-one is sourced from PubChem (CID 70927908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).