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

C16H23FN2O2 — CID 155911792

IUPAC(1S,5S)-7-[(3-fluoro-2-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCOc1c(F)cccc1CN1C[C@@H]2COC[C@H](C1)N(C)C2
InChIInChI=1S/C16H23FN2O2/c1-18-6-12-7-19(9-14(18)11-21-10-12)8-13-4-3-5-15(17)16(13)20-2/h3-5,12,14H,6-11H2,1-2H3/t12-,14+/m1/s1
InChIKeyNAFHPIXRIDQFIT-OCCSQVGLSA-N
MW294.37 g/mol
LogP1.60
Rot. Bonds3

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

(1S,5S)-7-[(3-fluoro-2-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane (PubChem CID 155911792) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is (1S,5S)-7-[(3-fluoro-2-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane.

Molecular Properties

Compound Name(1S,5S)-7-[(3-fluoro-2-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
PubChem CID155911792
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name(1S,5S)-7-[(3-fluoro-2-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCOc1c(F)cccc1CN1C[C@@H]2COC[C@H](C1)N(C)C2
InChIInChI=1S/C16H23FN2O2/c1-18-6-12-7-19(9-14(18)11-21-10-12)8-13-4-3-5-15(17)16(13)20-2/h3-5,12,14H,6-11H2,1-2H3/t12-,14+/m1/s1
InChIKeyNAFHPIXRIDQFIT-OCCSQVGLSA-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

2-(2,3-difluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
CID 135112704
1-[(3-fluoro-2-methoxyphenyl)methyl]piperidin-4-amine
CID 167713391
(3R)-1-[(3-fluoro-2-methoxyphenyl)methyl]-3-methylpiperazine
CID 167713386
1-[(3-fluoro-2-methoxyphenyl)methyl]piperazine
CID 82509697
1-[(3R,4S)-1-[(3-fluoro-2-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134707476
3-(2-fluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid
CID 171321497
(3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 104794531
(3-fluoro-4-methoxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135107168
(1R,5S)-3-[(3-fluoro-2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135090423
2-[(1S,5S)-9-[(2,3,4-trimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164696278
1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-amine
CID 104792857
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 770198

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-7-[(3-fluoro-2-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The IUPAC name of (1S,5S)-7-[(3-fluoro-2-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane (CID 155911792) is (1S,5S)-7-[(3-fluoro-2-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane.
What is the SMILES notation for (1S,5S)-7-[(3-fluoro-2-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The canonical SMILES for (1S,5S)-7-[(3-fluoro-2-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane is COc1c(F)cccc1CN1C[C@@H]2COC[C@H](C1)N(C)C2.
What is the InChIKey of (1S,5S)-7-[(3-fluoro-2-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The InChIKey is NAFHPIXRIDQFIT-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-18-6-12-7-19(9-14(18)11-21-10-12)8-13-4-3-5-15(17)16(13)20-2/h3-5,12,14H,6-11H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of (1S,5S)-7-[(3-fluoro-2-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
(1S,5S)-7-[(3-fluoro-2-methoxyphenyl)methyl]-9-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)-7-[(3-fluoro-2-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane is sourced from PubChem (CID 155911792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).