4-[[2,6-difluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one

C21H15F2N5O2 — CID 122648636

IUPAC4-[[2,6-difluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one
SMILESCOc1ccc(-c2cc(F)c(CN3Cc4ccc5nncn5c4C3=O)c(F)c2)cn1
InChIInChI=1S/C21H15F2N5O2/c1-30-19-5-3-12(8-24-19)14-6-16(22)15(17(23)7-14)10-27-9-13-2-4-18-26-25-11-28(18)20(13)21(27)29/h2-8,11H,9-10H2,1H3
InChIKeyYZRBNMJLJLQMSZ-UHFFFAOYSA-N
MW407.38 g/mol
LogP3.23
Rot. Bonds4

About 4-[[2,6-difluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one

4-[[2,6-difluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one (PubChem CID 122648636) has the molecular formula C21H15F2N5O2 and a molecular weight of 407.38 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one.

Molecular Properties

Compound Name4-[[2,6-difluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one
PubChem CID122648636
Molecular FormulaC21H15F2N5O2
Molecular Weight407.38 g/mol
Exact Mass407.12
IUPAC Name4-[[2,6-difluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one
SMILESCOc1ccc(-c2cc(F)c(CN3Cc4ccc5nncn5c4C3=O)c(F)c2)cn1
InChIInChI=1S/C21H15F2N5O2/c1-30-19-5-3-12(8-24-19)14-6-16(22)15(17(23)7-14)10-27-9-13-2-4-18-26-25-11-28(18)20(13)21(27)29/h2-8,11H,9-10H2,1H3
InChIKeyYZRBNMJLJLQMSZ-UHFFFAOYSA-N
XLogP3.23
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[2,6-difluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-difluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one?
The IUPAC name of 4-[[2,6-difluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one (CID 122648636) is 4-[[2,6-difluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one.
What is the SMILES notation for 4-[[2,6-difluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one?
The canonical SMILES for 4-[[2,6-difluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one is COc1ccc(-c2cc(F)c(CN3Cc4ccc5nncn5c4C3=O)c(F)c2)cn1.
What is the InChIKey of 4-[[2,6-difluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one?
The InChIKey is YZRBNMJLJLQMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O2/c1-30-19-5-3-12(8-24-19)14-6-16(22)15(17(23)7-14)10-27-9-13-2-4-18-26-25-11-28(18)20(13)21(27)29/h2-8,11H,9-10H2,1H3.
What are the key properties of 4-[[2,6-difluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one?
4-[[2,6-difluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one has a molecular weight of 407.38 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-difluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one is sourced from PubChem (CID 122648636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).