12,12-difluoro-10-(2-methylpropyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one

C17H23F2N5O2 — CID 118973342

IUPAC12,12-difluoro-10-(2-methylpropyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one
SMILESCC(C)CN1CC(F)(F)Cn2c1nn1c(C3CCOCC3)ncc1c2=O
InChIInChI=1S/C17H23F2N5O2/c1-11(2)8-22-9-17(18,19)10-23-15(25)13-7-20-14(24(13)21-16(22)23)12-3-5-26-6-4-12/h7,11-12H,3-6,8-10H2,1-2H3
InChIKeyHAENKKGOXDLSGU-UHFFFAOYSA-N
MW367.40 g/mol
LogP1.90
Rot. Bonds3

About 12,12-difluoro-10-(2-methylpropyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one

12,12-difluoro-10-(2-methylpropyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one (PubChem CID 118973342) has the molecular formula C17H23F2N5O2 and a molecular weight of 367.40 g/mol. Its IUPAC name is 12,12-difluoro-10-(2-methylpropyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one.

Molecular Properties

Compound Name12,12-difluoro-10-(2-methylpropyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one
PubChem CID118973342
Molecular FormulaC17H23F2N5O2
Molecular Weight367.40 g/mol
Exact Mass367.18
IUPAC Name12,12-difluoro-10-(2-methylpropyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one
SMILESCC(C)CN1CC(F)(F)Cn2c1nn1c(C3CCOCC3)ncc1c2=O
InChIInChI=1S/C17H23F2N5O2/c1-11(2)8-22-9-17(18,19)10-23-15(25)13-7-20-14(24(13)21-16(22)23)12-3-5-26-6-4-12/h7,11-12H,3-6,8-10H2,1-2H3
InChIKeyHAENKKGOXDLSGU-UHFFFAOYSA-N
XLogP1.90
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12,12-difluoro-10-(2-methylpropyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12-difluoro-10-(2-methylpropyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
The IUPAC name of 12,12-difluoro-10-(2-methylpropyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one (CID 118973342) is 12,12-difluoro-10-(2-methylpropyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one.
What is the SMILES notation for 12,12-difluoro-10-(2-methylpropyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
The canonical SMILES for 12,12-difluoro-10-(2-methylpropyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one is CC(C)CN1CC(F)(F)Cn2c1nn1c(C3CCOCC3)ncc1c2=O.
What is the InChIKey of 12,12-difluoro-10-(2-methylpropyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
The InChIKey is HAENKKGOXDLSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N5O2/c1-11(2)8-22-9-17(18,19)10-23-15(25)13-7-20-14(24(13)21-16(22)23)12-3-5-26-6-4-12/h7,11-12H,3-6,8-10H2,1-2H3.
What are the key properties of 12,12-difluoro-10-(2-methylpropyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
12,12-difluoro-10-(2-methylpropyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one has a molecular weight of 367.40 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-difluoro-10-(2-methylpropyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one is sourced from PubChem (CID 118973342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).