4-chloro-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one

C10H10ClF2N5O — CID 175988189

IUPAC4-chloro-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one
SMILESO=C1Nc2nnc(Cl)cc2N2CCNCC12C(F)F
InChIInChI=1S/C10H10ClF2N5O/c11-6-3-5-7(17-16-6)15-9(19)10(8(12)13)4-14-1-2-18(5)10/h3,8,14H,1-2,4H2,(H,15,17,19)
InChIKeyPQBREXZDRKFUTD-UHFFFAOYSA-N
MW289.67 g/mol
LogP0.50
Rot. Bonds1

About 4-chloro-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one

4-chloro-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one (PubChem CID 175988189) has the molecular formula C10H10ClF2N5O and a molecular weight of 289.67 g/mol. Its IUPAC name is 4-chloro-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one.

Molecular Properties

Compound Name4-chloro-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one
PubChem CID175988189
Molecular FormulaC10H10ClF2N5O
Molecular Weight289.67 g/mol
Exact Mass289.05
IUPAC Name4-chloro-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one
SMILESO=C1Nc2nnc(Cl)cc2N2CCNCC12C(F)F
InChIInChI=1S/C10H10ClF2N5O/c11-6-3-5-7(17-16-6)15-9(19)10(8(12)13)4-14-1-2-18(5)10/h3,8,14H,1-2,4H2,(H,15,17,19)
InChIKeyPQBREXZDRKFUTD-UHFFFAOYSA-N
XLogP0.50
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.67
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one?
The IUPAC name of 4-chloro-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one (CID 175988189) is 4-chloro-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one.
What is the SMILES notation for 4-chloro-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one?
The canonical SMILES for 4-chloro-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one is O=C1Nc2nnc(Cl)cc2N2CCNCC12C(F)F.
What is the InChIKey of 4-chloro-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one?
The InChIKey is PQBREXZDRKFUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF2N5O/c11-6-3-5-7(17-16-6)15-9(19)10(8(12)13)4-14-1-2-18(5)10/h3,8,14H,1-2,4H2,(H,15,17,19).
What are the key properties of 4-chloro-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one?
4-chloro-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one has a molecular weight of 289.67 g/mol, XLogP of 0.50, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one is sourced from PubChem (CID 175988189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).