[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methoxy-3-pyridinyl)methanone

C24H27F2N3O2 — CID 166614913

IUPAC[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methoxy-3-pyridinyl)methanone
SMILESCOc1ncccc1C(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](c3cc(F)cc(F)c3)N1C2
InChIInChI=1S/C24H27F2N3O2/c1-31-23-20(4-3-7-27-23)24(30)28-12-15-8-17(14-28)22-6-2-5-21(29(22)13-15)16-9-18(25)11-19(26)10-16/h3-4,7,9-11,15,17,21-22H,2,5-6,8,12-14H2,1H3/t15-,17+,21+,22-/m0/s1
InChIKeyKACINCBBTLUPBS-NAYASGRBSA-N
MW427.50 g/mol
LogP4.06
Rot. Bonds3

About [(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methoxy-3-pyridinyl)methanone

[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methoxy-3-pyridinyl)methanone (PubChem CID 166614913) has the molecular formula C24H27F2N3O2 and a molecular weight of 427.50 g/mol. Its IUPAC name is [(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methoxy-3-pyridinyl)methanone
PubChem CID166614913
Molecular FormulaC24H27F2N3O2
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methoxy-3-pyridinyl)methanone
SMILESCOc1ncccc1C(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](c3cc(F)cc(F)c3)N1C2
InChIInChI=1S/C24H27F2N3O2/c1-31-23-20(4-3-7-27-23)24(30)28-12-15-8-17(14-28)22-6-2-5-21(29(22)13-15)16-9-18(25)11-19(26)10-16/h3-4,7,9-11,15,17,21-22H,2,5-6,8,12-14H2,1H3/t15-,17+,21+,22-/m0/s1
InChIKeyKACINCBBTLUPBS-NAYASGRBSA-N
XLogP4.06
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methoxy-3-pyridinyl)methanone with MolForge

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Related Compounds

[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylpyrazol-3-yl)methanone
CID 165421011
[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 166623067
3-[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 165417670
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-methoxy-3-pyridinyl)methanone
CID 66211207
3-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one
CID 166622725
11-(2-methoxypyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084411
[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-methoxy-3-pyridinyl)methanone
CID 56864464
[(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 166620351
(2-methoxy-3-pyridinyl)-(4-methylpiperidin-1-yl)methanone
CID 110849089
(2S,3aR,7aR)-1-(2-methoxypyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125118091
(2R)-2-hydroxy-1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166621215
[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 166614780

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methoxy-3-pyridinyl)methanone?
The IUPAC name of [(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methoxy-3-pyridinyl)methanone (CID 166614913) is [(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methoxy-3-pyridinyl)methanone.
What is the SMILES notation for [(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methoxy-3-pyridinyl)methanone?
The canonical SMILES for [(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methoxy-3-pyridinyl)methanone is COc1ncccc1C(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](c3cc(F)cc(F)c3)N1C2.
What is the InChIKey of [(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methoxy-3-pyridinyl)methanone?
The InChIKey is KACINCBBTLUPBS-NAYASGRBSA-N. The full InChI is InChI=1S/C24H27F2N3O2/c1-31-23-20(4-3-7-27-23)24(30)28-12-15-8-17(14-28)22-6-2-5-21(29(22)13-15)16-9-18(25)11-19(26)10-16/h3-4,7,9-11,15,17,21-22H,2,5-6,8,12-14H2,1H3/t15-,17+,21+,22-/m0/s1.
What are the key properties of [(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methoxy-3-pyridinyl)methanone?
[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methoxy-3-pyridinyl)methanone has a molecular weight of 427.50 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 166614913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).