12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one

C22H22FN7O — CID 71270555

IUPAC12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one
SMILESCN(C)Cc1ccc(C2NCc3cc(F)cc4c(=O)[nH]nc(c34)C2c2ncn[nH]2)cc1
InChIInChI=1S/C22H22FN7O/c1-30(2)10-12-3-5-13(6-4-12)19-18(21-25-11-26-28-21)20-17-14(9-24-19)7-15(23)8-16(17)22(31)29-27-20/h3-8,11,18-19,24H,9-10H2,1-2H3,(H,29,31)(H,25,26,28)
InChIKeyKRCZHUJKSKXLPD-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.22
Rot. Bonds4

About 12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one

12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one (PubChem CID 71270555) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is 12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one.

Molecular Properties

Compound Name12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one
PubChem CID71270555
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one
SMILESCN(C)Cc1ccc(C2NCc3cc(F)cc4c(=O)[nH]nc(c34)C2c2ncn[nH]2)cc1
InChIInChI=1S/C22H22FN7O/c1-30(2)10-12-3-5-13(6-4-12)19-18(21-25-11-26-28-21)20-17-14(9-24-19)7-15(23)8-16(17)22(31)29-27-20/h3-8,11,18-19,24H,9-10H2,1-2H3,(H,29,31)(H,25,26,28)
InChIKeyKRCZHUJKSKXLPD-UHFFFAOYSA-N
XLogP2.22
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one?
The IUPAC name of 12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one (CID 71270555) is 12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one.
What is the SMILES notation for 12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one?
The canonical SMILES for 12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one is CN(C)Cc1ccc(C2NCc3cc(F)cc4c(=O)[nH]nc(c34)C2c2ncn[nH]2)cc1.
What is the InChIKey of 12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one?
The InChIKey is KRCZHUJKSKXLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-30(2)10-12-3-5-13(6-4-12)19-18(21-25-11-26-28-21)20-17-14(9-24-19)7-15(23)8-16(17)22(31)29-27-20/h3-8,11,18-19,24H,9-10H2,1-2H3,(H,29,31)(H,25,26,28).
What are the key properties of 12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one?
12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one has a molecular weight of 419.46 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one is sourced from PubChem (CID 71270555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).