8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-5,15-dimethyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one

C22H18F2N4O2 — CID 178028787

IUPAC8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-5,15-dimethyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
SMILESCc1cc2c(cc1CO)-c1cn(C)c(=O)c3[nH]cc(c13)CN2c1ncc(F)cc1F
InChIInChI=1S/C22H18F2N4O2/c1-11-3-18-15(4-12(11)10-29)16-9-27(2)22(30)20-19(16)13(6-25-20)8-28(18)21-17(24)5-14(23)7-26-21/h3-7,9,25,29H,8,10H2,1-2H3
InChIKeyWBJZEUBWOHRNGS-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.66
Rot. Bonds2

About 8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-5,15-dimethyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one

8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-5,15-dimethyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one (PubChem CID 178028787) has the molecular formula C22H18F2N4O2 and a molecular weight of 408.41 g/mol. Its IUPAC name is 8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-5,15-dimethyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one.

Molecular Properties

Compound Name8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-5,15-dimethyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
PubChem CID178028787
Molecular FormulaC22H18F2N4O2
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-5,15-dimethyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
SMILESCc1cc2c(cc1CO)-c1cn(C)c(=O)c3[nH]cc(c13)CN2c1ncc(F)cc1F
InChIInChI=1S/C22H18F2N4O2/c1-11-3-18-15(4-12(11)10-29)16-9-27(2)22(30)20-19(16)13(6-25-20)8-28(18)21-17(24)5-14(23)7-26-21/h3-7,9,25,29H,8,10H2,1-2H3
InChIKeyWBJZEUBWOHRNGS-UHFFFAOYSA-N
XLogP3.66
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-5,15-dimethyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-5,15-dimethyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one?
The IUPAC name of 8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-5,15-dimethyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one (CID 178028787) is 8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-5,15-dimethyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one.
What is the SMILES notation for 8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-5,15-dimethyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one?
The canonical SMILES for 8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-5,15-dimethyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one is Cc1cc2c(cc1CO)-c1cn(C)c(=O)c3[nH]cc(c13)CN2c1ncc(F)cc1F.
What is the InChIKey of 8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-5,15-dimethyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one?
The InChIKey is WBJZEUBWOHRNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2/c1-11-3-18-15(4-12(11)10-29)16-9-27(2)22(30)20-19(16)13(6-25-20)8-28(18)21-17(24)5-14(23)7-26-21/h3-7,9,25,29H,8,10H2,1-2H3.
What are the key properties of 8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-5,15-dimethyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one?
8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-5,15-dimethyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one has a molecular weight of 408.41 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-5,15-dimethyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one is sourced from PubChem (CID 178028787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).