3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazin-2-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one

C20H18F2N4O2 — CID 171761428

IUPAC3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazin-2-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
SMILESCC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#Cc3cnccn3)c1O2)C(F)F
InChIInChI=1S/C20H18F2N4O2/c1-20(2,18(21)22)19(27)26-11-14-7-16(26)15-10-24-8-12(17(15)28-14)3-4-13-9-23-5-6-25-13/h5-6,8-10,14,16,18H,7,11H2,1-2H3/t14-,16-/m0/s1
InChIKeyRVSJBDBRNXLUOR-HOCLYGCPSA-N
MW384.39 g/mol
LogP2.60
Rot. Bonds2

About 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazin-2-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one

3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazin-2-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one (PubChem CID 171761428) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazin-2-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one.

Molecular Properties

Compound Name3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazin-2-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
PubChem CID171761428
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazin-2-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
SMILESCC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#Cc3cnccn3)c1O2)C(F)F
InChIInChI=1S/C20H18F2N4O2/c1-20(2,18(21)22)19(27)26-11-14-7-16(26)15-10-24-8-12(17(15)28-14)3-4-13-9-23-5-6-25-13/h5-6,8-10,14,16,18H,7,11H2,1-2H3/t14-,16-/m0/s1
InChIKeyRVSJBDBRNXLUOR-HOCLYGCPSA-N
XLogP2.60
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazin-2-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one?
The IUPAC name of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazin-2-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one (CID 171761428) is 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazin-2-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one.
What is the SMILES notation for 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazin-2-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one?
The canonical SMILES for 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazin-2-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one is CC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#Cc3cnccn3)c1O2)C(F)F.
What is the InChIKey of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazin-2-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one?
The InChIKey is RVSJBDBRNXLUOR-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H18F2N4O2/c1-20(2,18(21)22)19(27)26-11-14-7-16(26)15-10-24-8-12(17(15)28-14)3-4-13-9-23-5-6-25-13/h5-6,8-10,14,16,18H,7,11H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazin-2-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one?
3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazin-2-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one has a molecular weight of 384.39 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazin-2-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one is sourced from PubChem (CID 171761428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).