3-[2-(difluoromethoxy)phenyl]-11-(6-methylsulfonyl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one

C23H17F2N3O4S — CID 122619521

IUPAC3-[2-(difluoromethoxy)phenyl]-11-(6-methylsulfonyl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
SMILESCS(=O)(=O)c1ccc(-c2ccc3nc4c(n3c2)C(c2ccccc2OC(F)F)CC4=O)cn1
InChIInChI=1S/C23H17F2N3O4S/c1-33(30,31)20-9-7-13(11-26-20)14-6-8-19-27-21-17(29)10-16(22(21)28(19)12-14)15-4-2-3-5-18(15)32-23(24)25/h2-9,11-12,16,23H,10H2,1H3
InChIKeyPTLQFKTYAUPDBS-UHFFFAOYSA-N
MW469.47 g/mol
LogP4.12
Rot. Bonds5

About 3-[2-(difluoromethoxy)phenyl]-11-(6-methylsulfonyl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one

3-[2-(difluoromethoxy)phenyl]-11-(6-methylsulfonyl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one (PubChem CID 122619521) has the molecular formula C23H17F2N3O4S and a molecular weight of 469.47 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-11-(6-methylsulfonyl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-11-(6-methylsulfonyl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
PubChem CID122619521
Molecular FormulaC23H17F2N3O4S
Molecular Weight469.47 g/mol
Exact Mass469.09
IUPAC Name3-[2-(difluoromethoxy)phenyl]-11-(6-methylsulfonyl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
SMILESCS(=O)(=O)c1ccc(-c2ccc3nc4c(n3c2)C(c2ccccc2OC(F)F)CC4=O)cn1
InChIInChI=1S/C23H17F2N3O4S/c1-33(30,31)20-9-7-13(11-26-20)14-6-8-19-27-21-17(29)10-16(22(21)28(19)12-14)15-4-2-3-5-18(15)32-23(24)25/h2-9,11-12,16,23H,10H2,1H3
InChIKeyPTLQFKTYAUPDBS-UHFFFAOYSA-N
XLogP4.12
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-11-(6-methylsulfonyl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-11-(6-methylsulfonyl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one (CID 122619521) is 3-[2-(difluoromethoxy)phenyl]-11-(6-methylsulfonyl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-11-(6-methylsulfonyl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-11-(6-methylsulfonyl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one is CS(=O)(=O)c1ccc(-c2ccc3nc4c(n3c2)C(c2ccccc2OC(F)F)CC4=O)cn1.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-11-(6-methylsulfonyl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
The InChIKey is PTLQFKTYAUPDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O4S/c1-33(30,31)20-9-7-13(11-26-20)14-6-8-19-27-21-17(29)10-16(22(21)28(19)12-14)15-4-2-3-5-18(15)32-23(24)25/h2-9,11-12,16,23H,10H2,1H3.
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-11-(6-methylsulfonyl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
3-[2-(difluoromethoxy)phenyl]-11-(6-methylsulfonyl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one has a molecular weight of 469.47 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-11-(6-methylsulfonyl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one is sourced from PubChem (CID 122619521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).