(1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C16H20F2N2O3 — CID 135110081

IUPAC(1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCOc1cc(F)c(CN2C[C@@H]3COC[C@H](C2)N(C)C3=O)c(F)c1
InChIInChI=1S/C16H20F2N2O3/c1-19-11-6-20(5-10(16(19)21)8-23-9-11)7-13-14(17)3-12(22-2)4-15(13)18/h3-4,10-11H,5-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyCPEWXNOFXIDSDL-MNOVXSKESA-N
MW326.34 g/mol
LogP1.26
Rot. Bonds3

About (1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135110081) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is (1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135110081
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Name(1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCOc1cc(F)c(CN2C[C@@H]3COC[C@H](C2)N(C)C3=O)c(F)c1
InChIInChI=1S/C16H20F2N2O3/c1-19-11-6-20(5-10(16(19)21)8-23-9-11)7-13-14(17)3-12(22-2)4-15(13)18/h3-4,10-11H,5-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyCPEWXNOFXIDSDL-MNOVXSKESA-N
XLogP1.26
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135110081) is (1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is COc1cc(F)c(CN2C[C@@H]3COC[C@H](C2)N(C)C3=O)c(F)c1.
What is the InChIKey of (1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is CPEWXNOFXIDSDL-MNOVXSKESA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-19-11-6-20(5-10(16(19)21)8-23-9-11)7-13-14(17)3-12(22-2)4-15(13)18/h3-4,10-11H,5-9H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 326.34 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135110081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).