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

C22H28F2N2O2 — CID 171761401

IUPAC1-[(1S,9S)-6-(5,5-dimethylhex-1-ynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one
SMILESCC(C)(C)CCC#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C(C)(C)C(F)F)C1
InChIInChI=1S/C22H28F2N2O2/c1-21(2,3)9-7-6-8-14-11-25-12-16-17-10-15(28-18(14)16)13-26(17)20(27)22(4,5)19(23)24/h11-12,15,17,19H,7,9-10,13H2,1-5H3/t15-,17-/m0/s1
InChIKeyXNBBBCVDYFXCPL-RDJZCZTQSA-N
MW390.47 g/mol
LogP4.59
Rot. Bonds3

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

1-[(1S,9S)-6-(5,5-dimethylhex-1-ynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one (PubChem CID 171761401) has the molecular formula C22H28F2N2O2 and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-[(1S,9S)-6-(5,5-dimethylhex-1-ynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,9S)-6-(5,5-dimethylhex-1-ynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one
PubChem CID171761401
Molecular FormulaC22H28F2N2O2
Molecular Weight390.47 g/mol
Exact Mass390.21
IUPAC Name1-[(1S,9S)-6-(5,5-dimethylhex-1-ynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one
SMILESCC(C)(C)CCC#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C(C)(C)C(F)F)C1
InChIInChI=1S/C22H28F2N2O2/c1-21(2,3)9-7-6-8-14-11-25-12-16-17-10-15(28-18(14)16)13-26(17)20(27)22(4,5)19(23)24/h11-12,15,17,19H,7,9-10,13H2,1-5H3/t15-,17-/m0/s1
InChIKeyXNBBBCVDYFXCPL-RDJZCZTQSA-N
XLogP4.59
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.59
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 1-[(1S,9S)-6-(5,5-dimethylhex-1-ynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(1S,9S)-6-(5,5-dimethylhex-1-ynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one (CID 171761401) is 1-[(1S,9S)-6-(5,5-dimethylhex-1-ynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(1S,9S)-6-(5,5-dimethylhex-1-ynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(1S,9S)-6-(5,5-dimethylhex-1-ynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one is CC(C)(C)CCC#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C(C)(C)C(F)F)C1.
What is the InChIKey of 1-[(1S,9S)-6-(5,5-dimethylhex-1-ynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one?
The InChIKey is XNBBBCVDYFXCPL-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H28F2N2O2/c1-21(2,3)9-7-6-8-14-11-25-12-16-17-10-15(28-18(14)16)13-26(17)20(27)22(4,5)19(23)24/h11-12,15,17,19H,7,9-10,13H2,1-5H3/t15-,17-/m0/s1.
What are the key properties of 1-[(1S,9S)-6-(5,5-dimethylhex-1-ynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one?
1-[(1S,9S)-6-(5,5-dimethylhex-1-ynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one has a molecular weight of 390.47 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,9S)-6-(5,5-dimethylhex-1-ynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one is sourced from PubChem (CID 171761401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).