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

C19H18F2N4O3 — CID 166099891

IUPAC3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
SMILESCc1nnc(C#Cc2cncc3c2O[C@H]2C[C@@H]3N(C(=O)C(C)(C)C(F)F)C2)o1
InChIInChI=1S/C19H18F2N4O3/c1-10-23-24-15(27-10)5-4-11-7-22-8-13-14-6-12(28-16(11)13)9-25(14)18(26)19(2,3)17(20)21/h7-8,12,14,17H,6,9H2,1-3H3/t12-,14-/m0/s1
InChIKeyZXPMBEASGRIGGH-JSGCOSHPSA-N
MW388.37 g/mol
LogP2.50
Rot. Bonds2

About 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-(5-methyl-1,3,4-oxadiazol-2-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-(5-methyl-1,3,4-oxadiazol-2-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 166099891) has the molecular formula C19H18F2N4O3 and a molecular weight of 388.37 g/mol. Its IUPAC name is 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-(5-methyl-1,3,4-oxadiazol-2-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-(5-methyl-1,3,4-oxadiazol-2-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
PubChem CID166099891
Molecular FormulaC19H18F2N4O3
Molecular Weight388.37 g/mol
Exact Mass388.13
IUPAC Name3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
SMILESCc1nnc(C#Cc2cncc3c2O[C@H]2C[C@@H]3N(C(=O)C(C)(C)C(F)F)C2)o1
InChIInChI=1S/C19H18F2N4O3/c1-10-23-24-15(27-10)5-4-11-7-22-8-13-14-6-12(28-16(11)13)9-25(14)18(26)19(2,3)17(20)21/h7-8,12,14,17H,6,9H2,1-3H3/t12-,14-/m0/s1
InChIKeyZXPMBEASGRIGGH-JSGCOSHPSA-N
XLogP2.50
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.50
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-(5-methyl-1,3,4-oxadiazol-2-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-(5-methyl-1,3,4-oxadiazol-2-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-(5-methyl-1,3,4-oxadiazol-2-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one (CID 166099891) is 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-(5-methyl-1,3,4-oxadiazol-2-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-(5-methyl-1,3,4-oxadiazol-2-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-(5-methyl-1,3,4-oxadiazol-2-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one is Cc1nnc(C#Cc2cncc3c2O[C@H]2C[C@@H]3N(C(=O)C(C)(C)C(F)F)C2)o1.
What is the InChIKey of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-(5-methyl-1,3,4-oxadiazol-2-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 ZXPMBEASGRIGGH-JSGCOSHPSA-N. The full InChI is InChI=1S/C19H18F2N4O3/c1-10-23-24-15(27-10)5-4-11-7-22-8-13-14-6-12(28-16(11)13)9-25(14)18(26)19(2,3)17(20)21/h7-8,12,14,17H,6,9H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-(5-methyl-1,3,4-oxadiazol-2-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-(5-methyl-1,3,4-oxadiazol-2-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 388.37 g/mol, XLogP of 2.50, 2 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-(5-methyl-1,3,4-oxadiazol-2-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 166099891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).