2-[7-fluoro-2,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid

C21H21FN2O2 — CID 134407396

IUPAC2-[7-fluoro-2,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
SMILESCc1ccc(-c2c(CC(=O)O)c(F)c3c4c2cc(C)n4CCN3C)cc1
InChIInChI=1S/C21H21FN2O2/c1-12-4-6-14(7-5-12)18-15(11-17(25)26)19(22)21-20-16(18)10-13(2)24(20)9-8-23(21)3/h4-7,10H,8-9,11H2,1-3H3,(H,25,26)
InChIKeyHZEIHLAHLHDVJK-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.14
Rot. Bonds3

About 2-[7-fluoro-2,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid

2-[7-fluoro-2,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid (PubChem CID 134407396) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-[7-fluoro-2,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid.

Molecular Properties

Compound Name2-[7-fluoro-2,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
PubChem CID134407396
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name2-[7-fluoro-2,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
SMILESCc1ccc(-c2c(CC(=O)O)c(F)c3c4c2cc(C)n4CCN3C)cc1
InChIInChI=1S/C21H21FN2O2/c1-12-4-6-14(7-5-12)18-15(11-17(25)26)19(22)21-20-16(18)10-13(2)24(20)9-8-23(21)3/h4-7,10H,8-9,11H2,1-3H3,(H,25,26)
InChIKeyHZEIHLAHLHDVJK-UHFFFAOYSA-N
XLogP4.14
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[7-fluoro-2,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid 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

2-[5-(4-chlorophenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407340
2-[9-(2-hydroxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 145197202
2-[9-[2-[acetyl(methyl)amino]ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 145197230
2-[9-[2-(cyclopropylamino)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407452
2-[7,9-dimethyl-5-(4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 145197146
2-[2,7-dimethyl-9-[(methylideneamino)methyl]-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2-methylpropan-2-ol
CID 145197225
2-[7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 144960017
1-(4-fluorophenyl)-N-methylmethanamine;2-[2-formyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2-methylpropan-2-ol
CID 144960055
2-[5-(4-chlorophenyl)-9-methanimidoyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 145197332
2-[5-(3,5-difluoro-4-methylphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde
CID 145197567
1-[2,7-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]butan-1-one
CID 134407357
2-[5-(4-chlorophenyl)-2,7-dimethyl-9-(pyridin-4-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407303

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-2,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The IUPAC name of 2-[7-fluoro-2,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid (CID 134407396) is 2-[7-fluoro-2,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid.
What is the SMILES notation for 2-[7-fluoro-2,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The canonical SMILES for 2-[7-fluoro-2,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid is Cc1ccc(-c2c(CC(=O)O)c(F)c3c4c2cc(C)n4CCN3C)cc1.
What is the InChIKey of 2-[7-fluoro-2,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The InChIKey is HZEIHLAHLHDVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-12-4-6-14(7-5-12)18-15(11-17(25)26)19(22)21-20-16(18)10-13(2)24(20)9-8-23(21)3/h4-7,10H,8-9,11H2,1-3H3,(H,25,26).
What are the key properties of 2-[7-fluoro-2,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
2-[7-fluoro-2,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid has a molecular weight of 352.41 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-2,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid is sourced from PubChem (CID 134407396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).