11-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

C22H22FN7O — CID 135998417

IUPAC11-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESCN(C)Cc1ccc(C2Nc3cc(F)cc4c(=O)[nH]nc(c34)C2c2ncnn2C)cc1
InChIInChI=1S/C22H22FN7O/c1-29(2)10-12-4-6-13(7-5-12)19-18(21-24-11-25-30(21)3)20-17-15(22(31)28-27-20)8-14(23)9-16(17)26-19/h4-9,11,18-19,26H,10H2,1-3H3,(H,28,31)
InChIKeyOWJGUHRNNJVRHR-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.55
Rot. Bonds4

About 11-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

11-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (PubChem CID 135998417) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is 11-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.

Molecular Properties

Compound Name11-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
PubChem CID135998417
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name11-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESCN(C)Cc1ccc(C2Nc3cc(F)cc4c(=O)[nH]nc(c34)C2c2ncnn2C)cc1
InChIInChI=1S/C22H22FN7O/c1-29(2)10-12-4-6-13(7-5-12)19-18(21-24-11-25-30(21)3)20-17-15(22(31)28-27-20)8-14(23)9-16(17)26-19/h4-9,11,18-19,26H,10H2,1-3H3,(H,28,31)
InChIKeyOWJGUHRNNJVRHR-UHFFFAOYSA-N
XLogP2.55
TPSA91.73 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 ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 11-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(11S,12S)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 136691065
(12S)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 136983639
11-[4-(aminomethyl)phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 176978509
(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;methanesulfonic acid
CID 154574587
(11R,12S)-7-fluoro-11-(4-methoxyphenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;molecular hydrogen
CID 176978496
7-bromo-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 172751636
(11S,12R)-7-fluoro-11-[4-[3-(methylamino)propoxy]phenyl]-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 176978457
(11S,12R)-3-deuterio-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 175691775
2-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]-2-methylpropanoic acid
CID 155285969
(11R,12S)-7-fluoro-11-(4-fluorophenyl)-12-[2-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 176978450
2-(dimethylamino)ethyl-[[(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-3-yl]methyl]carbamic acid
CID 146512041
7-fluoro-12-(4-fluorophenyl)-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 136511270

Frequently Asked Questions

What is the IUPAC name of 11-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The IUPAC name of 11-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (CID 135998417) is 11-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.
What is the SMILES notation for 11-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The canonical SMILES for 11-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is CN(C)Cc1ccc(C2Nc3cc(F)cc4c(=O)[nH]nc(c34)C2c2ncnn2C)cc1.
What is the InChIKey of 11-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The InChIKey is OWJGUHRNNJVRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-29(2)10-12-4-6-13(7-5-12)19-18(21-24-11-25-30(21)3)20-17-15(22(31)28-27-20)8-14(23)9-16(17)26-19/h4-9,11,18-19,26H,10H2,1-3H3,(H,28,31).
What are the key properties of 11-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
11-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one has a molecular weight of 419.46 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is sourced from PubChem (CID 135998417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).