2-[[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-5-methoxypyran-4-one

C22H25FN2O3 — CID 133132382

IUPAC2-[[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-5-methoxypyran-4-one
SMILESCOc1coc(CN2C[C@H](c3ccc(F)cc3)[C@H]3[C@@H]2C2CCN3CC2)cc1=O
InChIInChI=1S/C22H25FN2O3/c1-27-20-13-28-17(10-19(20)26)11-25-12-18(14-2-4-16(23)5-3-14)22-21(25)15-6-8-24(22)9-7-15/h2-5,10,13,15,18,21-22H,6-9,11-12H2,1H3/t18-,21+,22+/m1/s1
InChIKeyHDXDYPWBHLMNMN-COPCDDAFSA-N
MW384.45 g/mol
LogP2.85
Rot. Bonds4

About 2-[[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-5-methoxypyran-4-one

2-[[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-5-methoxypyran-4-one (PubChem CID 133132382) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is 2-[[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-5-methoxypyran-4-one.

Molecular Properties

Compound Name2-[[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-5-methoxypyran-4-one
PubChem CID133132382
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name2-[[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-5-methoxypyran-4-one
SMILESCOc1coc(CN2C[C@H](c3ccc(F)cc3)[C@H]3[C@@H]2C2CCN3CC2)cc1=O
InChIInChI=1S/C22H25FN2O3/c1-27-20-13-28-17(10-19(20)26)11-25-12-18(14-2-4-16(23)5-3-14)22-21(25)15-6-8-24(22)9-7-15/h2-5,10,13,15,18,21-22H,6-9,11-12H2,1H3/t18-,21+,22+/m1/s1
InChIKeyHDXDYPWBHLMNMN-COPCDDAFSA-N
XLogP2.85
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-5-methoxypyran-4-one with MolForge

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Related Compounds

(2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133119506
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(2,5-difluorophenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72893247
3-[[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine
CID 56915368
(2S,3S,6S)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133123738
(2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56869809
(2S,3S,4S,7S)-6-[(2-methoxyphenyl)methyl]-3,4-diphenyl-1,6-diazatricyclo[6.2.2.02,7]dodecane
CID 10343107
(2S,3S,6S)-3-(4-fluorophenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133119621
(2S,3S,6S)-3-(4-methoxyphenyl)-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133125344
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72903277
2-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methoxypyran-4-one;dihydrochloride
CID 154907368
(2R,3R,6R)-5-(1H-imidazol-2-ylmethyl)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56896542
propyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 56889450

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-5-methoxypyran-4-one?
The IUPAC name of 2-[[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-5-methoxypyran-4-one (CID 133132382) is 2-[[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-5-methoxypyran-4-one.
What is the SMILES notation for 2-[[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-5-methoxypyran-4-one?
The canonical SMILES for 2-[[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-5-methoxypyran-4-one is COc1coc(CN2C[C@H](c3ccc(F)cc3)[C@H]3[C@@H]2C2CCN3CC2)cc1=O.
What is the InChIKey of 2-[[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-5-methoxypyran-4-one?
The InChIKey is HDXDYPWBHLMNMN-COPCDDAFSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-27-20-13-28-17(10-19(20)26)11-25-12-18(14-2-4-16(23)5-3-14)22-21(25)15-6-8-24(22)9-7-15/h2-5,10,13,15,18,21-22H,6-9,11-12H2,1H3/t18-,21+,22+/m1/s1.
What are the key properties of 2-[[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-5-methoxypyran-4-one?
2-[[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-5-methoxypyran-4-one has a molecular weight of 384.45 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-5-methoxypyran-4-one is sourced from PubChem (CID 133132382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).