3,3-difluoro-1-[(1S,9S)-6-[2-(3-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one

C22H19F3N2O2 — CID 171761564

IUPAC3,3-difluoro-1-[(1S,9S)-6-[2-(3-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#Cc3cccc(F)c3)c1O2)C(F)F
InChIInChI=1S/C22H19F3N2O2/c1-22(2,20(24)25)21(28)27-12-16-9-18(27)17-11-26-10-14(19(17)29-16)7-6-13-4-3-5-15(23)8-13/h3-5,8,10-11,16,18,20H,9,12H2,1-2H3/t16-,18-/m0/s1
InChIKeyCMTHXMBPOXDFRT-WMZOPIPTSA-N
MW400.40 g/mol
LogP3.95
Rot. Bonds2

About 3,3-difluoro-1-[(1S,9S)-6-[2-(3-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one

3,3-difluoro-1-[(1S,9S)-6-[2-(3-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one (PubChem CID 171761564) has the molecular formula C22H19F3N2O2 and a molecular weight of 400.40 g/mol. Its IUPAC name is 3,3-difluoro-1-[(1S,9S)-6-[2-(3-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3,3-difluoro-1-[(1S,9S)-6-[2-(3-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one
PubChem CID171761564
Molecular FormulaC22H19F3N2O2
Molecular Weight400.40 g/mol
Exact Mass400.14
IUPAC Name3,3-difluoro-1-[(1S,9S)-6-[2-(3-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#Cc3cccc(F)c3)c1O2)C(F)F
InChIInChI=1S/C22H19F3N2O2/c1-22(2,20(24)25)21(28)27-12-16-9-18(27)17-11-26-10-14(19(17)29-16)7-6-13-4-3-5-15(23)8-13/h3-5,8,10-11,16,18,20H,9,12H2,1-2H3/t16-,18-/m0/s1
InChIKeyCMTHXMBPOXDFRT-WMZOPIPTSA-N
XLogP3.95
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[(1S,9S)-6-[2-(3-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 3,3-difluoro-1-[(1S,9S)-6-[2-(3-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one (CID 171761564) is 3,3-difluoro-1-[(1S,9S)-6-[2-(3-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3,3-difluoro-1-[(1S,9S)-6-[2-(3-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 3,3-difluoro-1-[(1S,9S)-6-[2-(3-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one is CC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#Cc3cccc(F)c3)c1O2)C(F)F.
What is the InChIKey of 3,3-difluoro-1-[(1S,9S)-6-[2-(3-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one?
The InChIKey is CMTHXMBPOXDFRT-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H19F3N2O2/c1-22(2,20(24)25)21(28)27-12-16-9-18(27)17-11-26-10-14(19(17)29-16)7-6-13-4-3-5-15(23)8-13/h3-5,8,10-11,16,18,20H,9,12H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of 3,3-difluoro-1-[(1S,9S)-6-[2-(3-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one?
3,3-difluoro-1-[(1S,9S)-6-[2-(3-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one has a molecular weight of 400.40 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[(1S,9S)-6-[2-(3-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 171761564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).