1-[(1S,9S)-6-(3-cyclohexylprop-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

C23H28F2N2O2 — CID 171761424

IUPAC1-[(1S,9S)-6-(3-cyclohexylprop-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(=O)N1C[C@@H]2C[C@H]1c1cncc(C#CCC3CCCCC3)c1O2)C(F)F
InChIInChI=1S/C23H28F2N2O2/c1-23(2,21(24)25)22(28)27-14-17-11-19(27)18-13-26-12-16(20(18)29-17)10-6-9-15-7-4-3-5-8-15/h12-13,15,17,19,21H,3-5,7-9,11,14H2,1-2H3/t17-,19-/m0/s1
InChIKeyWCRGIGPPNZMMQN-HKUYNNGSSA-N
MW402.49 g/mol
LogP4.73
Rot. Bonds3

About 1-[(1S,9S)-6-(3-cyclohexylprop-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-(3-cyclohexylprop-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 171761424) has the molecular formula C23H28F2N2O2 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-[(1S,9S)-6-(3-cyclohexylprop-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-(3-cyclohexylprop-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 CID171761424
Molecular FormulaC23H28F2N2O2
Molecular Weight402.49 g/mol
Exact Mass402.21
IUPAC Name1-[(1S,9S)-6-(3-cyclohexylprop-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(=O)N1C[C@@H]2C[C@H]1c1cncc(C#CCC3CCCCC3)c1O2)C(F)F
InChIInChI=1S/C23H28F2N2O2/c1-23(2,21(24)25)22(28)27-14-17-11-19(27)18-13-26-12-16(20(18)29-17)10-6-9-15-7-4-3-5-8-15/h12-13,15,17,19,21H,3-5,7-9,11,14H2,1-2H3/t17-,19-/m0/s1
InChIKeyWCRGIGPPNZMMQN-HKUYNNGSSA-N
XLogP4.73
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.73
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-(3-cyclohexylprop-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-(3-cyclohexylprop-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 171761424) is 1-[(1S,9S)-6-(3-cyclohexylprop-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-(3-cyclohexylprop-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-(3-cyclohexylprop-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(=O)N1C[C@@H]2C[C@H]1c1cncc(C#CCC3CCCCC3)c1O2)C(F)F.
What is the InChIKey of 1-[(1S,9S)-6-(3-cyclohexylprop-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 WCRGIGPPNZMMQN-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H28F2N2O2/c1-23(2,21(24)25)22(28)27-14-17-11-19(27)18-13-26-12-16(20(18)29-17)10-6-9-15-7-4-3-5-8-15/h12-13,15,17,19,21H,3-5,7-9,11,14H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of 1-[(1S,9S)-6-(3-cyclohexylprop-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-(3-cyclohexylprop-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 402.49 g/mol, XLogP of 4.73, 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-(3-cyclohexylprop-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 171761424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).