(1S,6R)-3-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

C16H22ClFN2O — CID 133130442

IUPAC(1S,6R)-3-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCOc1ccc(Cl)c(CN2CC[C@H]3CC[C@@H](C2)N3C)c1F
InChIInChI=1S/C16H22ClFN2O/c1-19-11-3-4-12(19)9-20(8-7-11)10-13-14(17)5-6-15(21-2)16(13)18/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyOTZYRKGFNSFZRC-NEPJUHHUSA-N
MW312.82 g/mol
LogP3.16
Rot. Bonds3

About (1S,6R)-3-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

(1S,6R)-3-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 133130442) has the molecular formula C16H22ClFN2O and a molecular weight of 312.82 g/mol. Its IUPAC name is (1S,6R)-3-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1S,6R)-3-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID133130442
Molecular FormulaC16H22ClFN2O
Molecular Weight312.82 g/mol
Exact Mass312.14
IUPAC Name(1S,6R)-3-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCOc1ccc(Cl)c(CN2CC[C@H]3CC[C@@H](C2)N3C)c1F
InChIInChI=1S/C16H22ClFN2O/c1-19-11-3-4-12(19)9-20(8-7-11)10-13-14(17)5-6-15(21-2)16(13)18/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyOTZYRKGFNSFZRC-NEPJUHHUSA-N
XLogP3.16
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,6R)-3-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane with MolForge

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Related Compounds

3-methoxy-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline
CID 107208482
3-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 84594291
2-[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrazine
CID 56706034
5-methoxy-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenol
CID 82983416
[3-fluoro-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]methanamine
CID 79175481
[1-[(2-chloro-6-methoxyphenyl)methyl]pyrrolidin-3-yl]methanamine
CID 104816715
2-fluoro-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzoic acid
CID 107119530
3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79174330
4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperidine
CID 117398048
4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine
CID 104794846
(3aR,6aR)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 133125629
3-(bromomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine
CID 104794921

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of (1S,6R)-3-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane (CID 133130442) is (1S,6R)-3-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for (1S,6R)-3-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for (1S,6R)-3-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane is COc1ccc(Cl)c(CN2CC[C@H]3CC[C@@H](C2)N3C)c1F.
What is the InChIKey of (1S,6R)-3-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is OTZYRKGFNSFZRC-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H22ClFN2O/c1-19-11-3-4-12(19)9-20(8-7-11)10-13-14(17)5-6-15(21-2)16(13)18/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (1S,6R)-3-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
(1S,6R)-3-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 312.82 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 133130442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).