1-[(1S,9S)-6-[2-(2-cyclopropylpyrimidin-5-yl)ethynyl]-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

C23H22F2N4O2 — CID 171761559

IUPAC1-[(1S,9S)-6-[2-(2-cyclopropylpyrimidin-5-yl)ethynyl]-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#Cc3cnc(C4CC4)nc3)c1O2)C(F)F
InChIInChI=1S/C23H22F2N4O2/c1-23(2,21(24)25)22(30)29-12-16-7-18(29)17-11-26-10-15(19(17)31-16)4-3-13-8-27-20(28-9-13)14-5-6-14/h8-11,14,16,18,21H,5-7,12H2,1-2H3/t16-,18-/m0/s1
InChIKeyJHNHXBWLGSTYTA-WMZOPIPTSA-N
MW424.45 g/mol
LogP3.47
Rot. Bonds3

About 1-[(1S,9S)-6-[2-(2-cyclopropylpyrimidin-5-yl)ethynyl]-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-[2-(2-cyclopropylpyrimidin-5-yl)ethynyl]-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 171761559) has the molecular formula C23H22F2N4O2 and a molecular weight of 424.45 g/mol. Its IUPAC name is 1-[(1S,9S)-6-[2-(2-cyclopropylpyrimidin-5-yl)ethynyl]-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-[2-(2-cyclopropylpyrimidin-5-yl)ethynyl]-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 CID171761559
Molecular FormulaC23H22F2N4O2
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name1-[(1S,9S)-6-[2-(2-cyclopropylpyrimidin-5-yl)ethynyl]-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#Cc3cnc(C4CC4)nc3)c1O2)C(F)F
InChIInChI=1S/C23H22F2N4O2/c1-23(2,21(24)25)22(30)29-12-16-7-18(29)17-11-26-10-15(19(17)31-16)4-3-13-8-27-20(28-9-13)14-5-6-14/h8-11,14,16,18,21H,5-7,12H2,1-2H3/t16-,18-/m0/s1
InChIKeyJHNHXBWLGSTYTA-WMZOPIPTSA-N
XLogP3.47
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(1S,9S)-6-[2-(2-cyclopropylpyrimidin-5-yl)ethynyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,9S)-6-[2-(2-cyclopropylpyrimidin-5-yl)ethynyl]-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-[2-(2-cyclopropylpyrimidin-5-yl)ethynyl]-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 171761559) is 1-[(1S,9S)-6-[2-(2-cyclopropylpyrimidin-5-yl)ethynyl]-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-[2-(2-cyclopropylpyrimidin-5-yl)ethynyl]-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-[2-(2-cyclopropylpyrimidin-5-yl)ethynyl]-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#Cc3cnc(C4CC4)nc3)c1O2)C(F)F.
What is the InChIKey of 1-[(1S,9S)-6-[2-(2-cyclopropylpyrimidin-5-yl)ethynyl]-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 JHNHXBWLGSTYTA-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H22F2N4O2/c1-23(2,21(24)25)22(30)29-12-16-7-18(29)17-11-26-10-15(19(17)31-16)4-3-13-8-27-20(28-9-13)14-5-6-14/h8-11,14,16,18,21H,5-7,12H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of 1-[(1S,9S)-6-[2-(2-cyclopropylpyrimidin-5-yl)ethynyl]-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-[2-(2-cyclopropylpyrimidin-5-yl)ethynyl]-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 424.45 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,9S)-6-[2-(2-cyclopropylpyrimidin-5-yl)ethynyl]-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 171761559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).