9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one

C12H14F2N2O — CID 90162247

IUPAC9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
SMILESCC(C)n1nc(C(C)(F)F)c2c1C(=O)C1CC21
InChIInChI=1S/C12H14F2N2O/c1-5(2)16-9-8(6-4-7(6)10(9)17)11(15-16)12(3,13)14/h5-7H,4H2,1-3H3
InChIKeyOSMRVBIBFAFKRK-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.88
Rot. Bonds2

About 9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one

9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one (PubChem CID 90162247) has the molecular formula C12H14F2N2O and a molecular weight of 240.25 g/mol. Its IUPAC name is 9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one.

Molecular Properties

Compound Name9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
PubChem CID90162247
Molecular FormulaC12H14F2N2O
Molecular Weight240.25 g/mol
Exact Mass240.11
IUPAC Name9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
SMILESCC(C)n1nc(C(C)(F)F)c2c1C(=O)C1CC21
InChIInChI=1S/C12H14F2N2O/c1-5(2)16-9-8(6-4-7(6)10(9)17)11(15-16)12(3,13)14/h5-7H,4H2,1-3H3
InChIKeyOSMRVBIBFAFKRK-UHFFFAOYSA-N
XLogP2.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one?
The IUPAC name of 9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one (CID 90162247) is 9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one.
What is the SMILES notation for 9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one?
The canonical SMILES for 9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one is CC(C)n1nc(C(C)(F)F)c2c1C(=O)C1CC21.
What is the InChIKey of 9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one?
The InChIKey is OSMRVBIBFAFKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O/c1-5(2)16-9-8(6-4-7(6)10(9)17)11(15-16)12(3,13)14/h5-7H,4H2,1-3H3.
What are the key properties of 9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one?
9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one has a molecular weight of 240.25 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one is sourced from PubChem (CID 90162247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).