[(1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone

C19H20F4N2O2 — CID 166099956

IUPAC[(1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone
SMILESCc1ncc2c(c1F)O[C@H]1C[C@@H]2N(C(=O)C23CCC(C(F)(F)F)(CC2)C3)C1
InChIInChI=1S/C19H20F4N2O2/c1-10-14(20)15-12(7-24-10)13-6-11(27-15)8-25(13)16(26)17-2-4-18(9-17,5-3-17)19(21,22)23/h7,11,13H,2-6,8-9H2,1H3/t11-,13-,17?,18?/m0/s1
InChIKeyQZIQDUKQAHNQHV-HJJLUNDLSA-N
MW384.37 g/mol
LogP4.08
Rot. Bonds1

About [(1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone

[(1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone (PubChem CID 166099956) has the molecular formula C19H20F4N2O2 and a molecular weight of 384.37 g/mol. Its IUPAC name is [(1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone.

Molecular Properties

Compound Name[(1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone
PubChem CID166099956
Molecular FormulaC19H20F4N2O2
Molecular Weight384.37 g/mol
Exact Mass384.15
IUPAC Name[(1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone
SMILESCc1ncc2c(c1F)O[C@H]1C[C@@H]2N(C(=O)C23CCC(C(F)(F)F)(CC2)C3)C1
InChIInChI=1S/C19H20F4N2O2/c1-10-14(20)15-12(7-24-10)13-6-11(27-15)8-25(13)16(26)17-2-4-18(9-17,5-3-17)19(21,22)23/h7,11,13H,2-6,8-9H2,1H3/t11-,13-,17?,18?/m0/s1
InChIKeyQZIQDUKQAHNQHV-HJJLUNDLSA-N
XLogP4.08
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone?
The IUPAC name of [(1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone (CID 166099956) is [(1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone.
What is the SMILES notation for [(1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone?
The canonical SMILES for [(1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone is Cc1ncc2c(c1F)O[C@H]1C[C@@H]2N(C(=O)C23CCC(C(F)(F)F)(CC2)C3)C1.
What is the InChIKey of [(1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone?
The InChIKey is QZIQDUKQAHNQHV-HJJLUNDLSA-N. The full InChI is InChI=1S/C19H20F4N2O2/c1-10-14(20)15-12(7-24-10)13-6-11(27-15)8-25(13)16(26)17-2-4-18(9-17,5-3-17)19(21,22)23/h7,11,13H,2-6,8-9H2,1H3/t11-,13-,17?,18?/m0/s1.
What are the key properties of [(1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone?
[(1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone has a molecular weight of 384.37 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone is sourced from PubChem (CID 166099956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).