(1S,5S)-9-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane

C16H23FN2O2 — CID 155915628

IUPAC(1S,5S)-9-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCOc1ccc(CN2C[C@H]3COC[C@@H]2CN(C)C3)c(F)c1
InChIInChI=1S/C16H23FN2O2/c1-18-6-12-7-19(14(9-18)11-21-10-12)8-13-3-4-15(20-2)5-16(13)17/h3-5,12,14H,6-11H2,1-2H3/t12-,14-/m0/s1
InChIKeyJCSMLIJJBXYWEL-JSGCOSHPSA-N
MW294.37 g/mol
LogP1.60
Rot. Bonds3

About (1S,5S)-9-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane

(1S,5S)-9-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane (PubChem CID 155915628) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is (1S,5S)-9-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane.

Molecular Properties

Compound Name(1S,5S)-9-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
PubChem CID155915628
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name(1S,5S)-9-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCOc1ccc(CN2C[C@H]3COC[C@@H]2CN(C)C3)c(F)c1
InChIInChI=1S/C16H23FN2O2/c1-18-6-12-7-19(14(9-18)11-21-10-12)8-13-3-4-15(20-2)5-16(13)17/h3-5,12,14H,6-11H2,1-2H3/t12-,14-/m0/s1
InChIKeyJCSMLIJJBXYWEL-JSGCOSHPSA-N
XLogP1.60
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5S)-9-[(3,5-dimethoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155909378
(1S,5S)-9-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155910785
[(1S,5R)-9-[(2,4-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(1H-pyrrol-3-yl)methanone
CID 135115206
(1S,5S)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 166613258
2-[(4aR,7aS)-4-[(2-fluoro-4-methoxyphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanol
CID 72904864
(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 102878603
(1S,5S)-7-methyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 135107059
1-[(2-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylpiperazine
CID 102877748
8-[(2-fluoro-4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 102877720
1-[1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 102880149
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-propan-2-ylpiperazin-2-yl]ethanol
CID 45222201
N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]-2-methylpropan-2-amine
CID 102877016

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-9-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The IUPAC name of (1S,5S)-9-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane (CID 155915628) is (1S,5S)-9-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane.
What is the SMILES notation for (1S,5S)-9-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The canonical SMILES for (1S,5S)-9-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane is COc1ccc(CN2C[C@H]3COC[C@@H]2CN(C)C3)c(F)c1.
What is the InChIKey of (1S,5S)-9-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The InChIKey is JCSMLIJJBXYWEL-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-18-6-12-7-19(14(9-18)11-21-10-12)8-13-3-4-15(20-2)5-16(13)17/h3-5,12,14H,6-11H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of (1S,5S)-9-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
(1S,5S)-9-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane has a molecular weight of 294.37 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-9-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane is sourced from PubChem (CID 155915628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).