[(1S,9S)-6-bromo-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

C18H18BrF3N2O2 — CID 166099901

IUPAC[(1S,9S)-6-bromo-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
SMILESO=C(N1C[C@@H]2C[C@H]1c1cncc(Br)c1O2)C12CCC(C(F)(F)F)(CC1)C2
InChIInChI=1S/C18H18BrF3N2O2/c19-12-7-23-6-11-13-5-10(26-14(11)12)8-24(13)15(25)16-1-3-17(9-16,4-2-16)18(20,21)22/h6-7,10,13H,1-5,8-9H2/t10-,13-,16?,17?/m0/s1
InChIKeyHHUJBCYCEUSHKM-ZTNNUAGJSA-N
MW431.25 g/mol
LogP4.39
Rot. Bonds1

About [(1S,9S)-6-bromo-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-bromo-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 166099901) has the molecular formula C18H18BrF3N2O2 and a molecular weight of 431.25 g/mol. Its IUPAC name is [(1S,9S)-6-bromo-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-bromo-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 CID166099901
Molecular FormulaC18H18BrF3N2O2
Molecular Weight431.25 g/mol
Exact Mass430.05
IUPAC Name[(1S,9S)-6-bromo-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
SMILESO=C(N1C[C@@H]2C[C@H]1c1cncc(Br)c1O2)C12CCC(C(F)(F)F)(CC1)C2
InChIInChI=1S/C18H18BrF3N2O2/c19-12-7-23-6-11-13-5-10(26-14(11)12)8-24(13)15(25)16-1-3-17(9-16,4-2-16)18(20,21)22/h6-7,10,13H,1-5,8-9H2/t10-,13-,16?,17?/m0/s1
InChIKeyHHUJBCYCEUSHKM-ZTNNUAGJSA-N
XLogP4.39
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.25
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,9S)-6-bromo-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-bromo-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-bromo-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 166099901) is [(1S,9S)-6-bromo-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-bromo-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-bromo-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 O=C(N1C[C@@H]2C[C@H]1c1cncc(Br)c1O2)C12CCC(C(F)(F)F)(CC1)C2.
What is the InChIKey of [(1S,9S)-6-bromo-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 HHUJBCYCEUSHKM-ZTNNUAGJSA-N. The full InChI is InChI=1S/C18H18BrF3N2O2/c19-12-7-23-6-11-13-5-10(26-14(11)12)8-24(13)15(25)16-1-3-17(9-16,4-2-16)18(20,21)22/h6-7,10,13H,1-5,8-9H2/t10-,13-,16?,17?/m0/s1.
What are the key properties of [(1S,9S)-6-bromo-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-bromo-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 431.25 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S)-6-bromo-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 166099901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).