4-[(3,5-difluorophenyl)methyl]-11-(4-propan-2-ylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one

C23H19F2N5O — CID 53332087

IUPAC4-[(3,5-difluorophenyl)methyl]-11-(4-propan-2-ylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one
SMILESCC(C)c1ccc(-c2cc3c4nn(Cc5cc(F)cc(F)c5)c(=O)n4ccn3n2)cc1
InChIInChI=1S/C23H19F2N5O/c1-14(2)16-3-5-17(6-4-16)20-12-21-22-27-30(13-15-9-18(24)11-19(25)10-15)23(31)28(22)7-8-29(21)26-20/h3-12,14H,13H2,1-2H3
InChIKeyISAZSQLURNCUFC-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.26
Rot. Bonds4

About 4-[(3,5-difluorophenyl)methyl]-11-(4-propan-2-ylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one

4-[(3,5-difluorophenyl)methyl]-11-(4-propan-2-ylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one (PubChem CID 53332087) has the molecular formula C23H19F2N5O and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-[(3,5-difluorophenyl)methyl]-11-(4-propan-2-ylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one.

Molecular Properties

Compound Name4-[(3,5-difluorophenyl)methyl]-11-(4-propan-2-ylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one
PubChem CID53332087
Molecular FormulaC23H19F2N5O
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name4-[(3,5-difluorophenyl)methyl]-11-(4-propan-2-ylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one
SMILESCC(C)c1ccc(-c2cc3c4nn(Cc5cc(F)cc(F)c5)c(=O)n4ccn3n2)cc1
InChIInChI=1S/C23H19F2N5O/c1-14(2)16-3-5-17(6-4-16)20-12-21-22-27-30(13-15-9-18(24)11-19(25)10-15)23(31)28(22)7-8-29(21)26-20/h3-12,14H,13H2,1-2H3
InChIKeyISAZSQLURNCUFC-UHFFFAOYSA-N
XLogP4.26
TPSA56.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(3,5-difluorophenyl)methyl]-11-(4-propan-2-ylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorophenyl)methyl]-11-(4-propan-2-ylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one?
The IUPAC name of 4-[(3,5-difluorophenyl)methyl]-11-(4-propan-2-ylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one (CID 53332087) is 4-[(3,5-difluorophenyl)methyl]-11-(4-propan-2-ylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one.
What is the SMILES notation for 4-[(3,5-difluorophenyl)methyl]-11-(4-propan-2-ylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one?
The canonical SMILES for 4-[(3,5-difluorophenyl)methyl]-11-(4-propan-2-ylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one is CC(C)c1ccc(-c2cc3c4nn(Cc5cc(F)cc(F)c5)c(=O)n4ccn3n2)cc1.
What is the InChIKey of 4-[(3,5-difluorophenyl)methyl]-11-(4-propan-2-ylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one?
The InChIKey is ISAZSQLURNCUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O/c1-14(2)16-3-5-17(6-4-16)20-12-21-22-27-30(13-15-9-18(24)11-19(25)10-15)23(31)28(22)7-8-29(21)26-20/h3-12,14H,13H2,1-2H3.
What are the key properties of 4-[(3,5-difluorophenyl)methyl]-11-(4-propan-2-ylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one?
4-[(3,5-difluorophenyl)methyl]-11-(4-propan-2-ylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one has a molecular weight of 419.44 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluorophenyl)methyl]-11-(4-propan-2-ylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one is sourced from PubChem (CID 53332087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).