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

C21H20F2N4O2 — CID 171761567

IUPAC3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-(2-methylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
SMILESCc1ncc(C#Cc2cncc3c2O[C@H]2C[C@@H]3N(C(=O)C(C)(C)C(F)F)C2)cn1
InChIInChI=1S/C21H20F2N4O2/c1-12-25-7-13(8-26-12)4-5-14-9-24-10-16-17-6-15(29-18(14)16)11-27(17)20(28)21(2,3)19(22)23/h7-10,15,17,19H,6,11H2,1-3H3/t15-,17-/m0/s1
InChIKeyFHXRZDTZKAOVQT-RDJZCZTQSA-N
MW398.41 g/mol
LogP2.91
Rot. Bonds2

About 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-(2-methylpyrimidin-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-methylpyrimidin-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 171761567) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-(2-methylpyrimidin-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-methylpyrimidin-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 CID171761567
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-(2-methylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
SMILESCc1ncc(C#Cc2cncc3c2O[C@H]2C[C@@H]3N(C(=O)C(C)(C)C(F)F)C2)cn1
InChIInChI=1S/C21H20F2N4O2/c1-12-25-7-13(8-26-12)4-5-14-9-24-10-16-17-6-15(29-18(14)16)11-27(17)20(28)21(2,3)19(22)23/h7-10,15,17,19H,6,11H2,1-3H3/t15-,17-/m0/s1
InChIKeyFHXRZDTZKAOVQT-RDJZCZTQSA-N
XLogP2.91
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-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 171761567) is 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-(2-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-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 Cc1ncc(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-methylpyrimidin-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 FHXRZDTZKAOVQT-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-12-25-7-13(8-26-12)4-5-14-9-24-10-16-17-6-15(29-18(14)16)11-27(17)20(28)21(2,3)19(22)23/h7-10,15,17,19H,6,11H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-(2-methylpyrimidin-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-methylpyrimidin-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 398.41 g/mol, XLogP of 2.91, 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-(2-methylpyrimidin-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 171761567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).