7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one

C22H22FN7O — CID 89414669

IUPAC7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one
SMILESCN(C)Cc1ccc(C2C=C3C=NN(F)C4=CC(=O)CNC(=C34)C2c2ncn[nH]2)cc1
InChIInChI=1S/C22H22FN7O/c1-29(2)11-13-3-5-14(6-4-13)17-7-15-9-27-30(23)18-8-16(31)10-24-21(19(15)18)20(17)22-25-12-26-28-22/h3-9,12,17,20,24H,10-11H2,1-2H3,(H,25,26,28)
InChIKeyJJCNXMQJLZTGMW-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.17
Rot. Bonds4

About 7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one

7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one (PubChem CID 89414669) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is 7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one.

Molecular Properties

Compound Name7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one
PubChem CID89414669
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one
SMILESCN(C)Cc1ccc(C2C=C3C=NN(F)C4=CC(=O)CNC(=C34)C2c2ncn[nH]2)cc1
InChIInChI=1S/C22H22FN7O/c1-29(2)11-13-3-5-14(6-4-13)17-7-15-9-27-30(23)18-8-16(31)10-24-21(19(15)18)20(17)22-25-12-26-28-22/h3-9,12,17,20,24H,10-11H2,1-2H3,(H,25,26,28)
InChIKeyJJCNXMQJLZTGMW-UHFFFAOYSA-N
XLogP2.17
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one?
The IUPAC name of 7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one (CID 89414669) is 7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one.
What is the SMILES notation for 7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one?
The canonical SMILES for 7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one is CN(C)Cc1ccc(C2C=C3C=NN(F)C4=CC(=O)CNC(=C34)C2c2ncn[nH]2)cc1.
What is the InChIKey of 7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one?
The InChIKey is JJCNXMQJLZTGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-29(2)11-13-3-5-14(6-4-13)17-7-15-9-27-30(23)18-8-16(31)10-24-21(19(15)18)20(17)22-25-12-26-28-22/h3-9,12,17,20,24H,10-11H2,1-2H3,(H,25,26,28).
What are the key properties of 7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one?
7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one has a molecular weight of 419.46 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one is sourced from PubChem (CID 89414669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).