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

C23H24F2N4O3 — CID 175616901

IUPAC3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-(2-propoxypyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
SMILESCCCOc1ncc(C#Cc2cncc3c2O[C@H]2C[C@@H]3N(C(=O)C(C)(C)C(F)F)C2)cn1
InChIInChI=1S/C23H24F2N4O3/c1-4-7-31-22-27-9-14(10-28-22)5-6-15-11-26-12-17-18-8-16(32-19(15)17)13-29(18)21(30)23(2,3)20(24)25/h9-12,16,18,20H,4,7-8,13H2,1-3H3/t16-,18-/m0/s1
InChIKeyRUSBIZOJPNPFTA-WMZOPIPTSA-N
MW442.47 g/mol
LogP3.39
Rot. Bonds5

About 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-(2-propoxypyrimidin-5-yl)ethynyl]-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-(2-propoxypyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one (PubChem CID 175616901) has the molecular formula C23H24F2N4O3 and a molecular weight of 442.47 g/mol. Its IUPAC name is 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-(2-propoxypyrimidin-5-yl)ethynyl]-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-(2-propoxypyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
PubChem CID175616901
Molecular FormulaC23H24F2N4O3
Molecular Weight442.47 g/mol
Exact Mass442.18
IUPAC Name3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-(2-propoxypyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
SMILESCCCOc1ncc(C#Cc2cncc3c2O[C@H]2C[C@@H]3N(C(=O)C(C)(C)C(F)F)C2)cn1
InChIInChI=1S/C23H24F2N4O3/c1-4-7-31-22-27-9-14(10-28-22)5-6-15-11-26-12-17-18-8-16(32-19(15)17)13-29(18)21(30)23(2,3)20(24)25/h9-12,16,18,20H,4,7-8,13H2,1-3H3/t16-,18-/m0/s1
InChIKeyRUSBIZOJPNPFTA-WMZOPIPTSA-N
XLogP3.39
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-(2-propoxypyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-(2-propoxypyrimidin-5-yl)ethynyl]-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-(2-propoxypyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one (CID 175616901) is 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-(2-propoxypyrimidin-5-yl)ethynyl]-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-(2-propoxypyrimidin-5-yl)ethynyl]-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-(2-propoxypyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one is CCCOc1ncc(C#Cc2cncc3c2O[C@H]2C[C@@H]3N(C(=O)C(C)(C)C(F)F)C2)cn1.
What is the InChIKey of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-(2-propoxypyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one?
The InChIKey is RUSBIZOJPNPFTA-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H24F2N4O3/c1-4-7-31-22-27-9-14(10-28-22)5-6-15-11-26-12-17-18-8-16(32-19(15)17)13-29(18)21(30)23(2,3)20(24)25/h9-12,16,18,20H,4,7-8,13H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-(2-propoxypyrimidin-5-yl)ethynyl]-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-(2-propoxypyrimidin-5-yl)ethynyl]-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 442.47 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-(2-propoxypyrimidin-5-yl)ethynyl]-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 175616901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).