2-(3-fluorophenyl)-1-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)ethanone

C20H22FN3O — CID 131680863

IUPAC2-(3-fluorophenyl)-1-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)ethanone
SMILESCC(C)c1ncc2c(n1)CC1CN(C(=O)Cc3cccc(F)c3)CC21
InChIInChI=1S/C20H22FN3O/c1-12(2)20-22-9-16-17-11-24(10-14(17)8-18(16)23-20)19(25)7-13-4-3-5-15(21)6-13/h3-6,9,12,14,17H,7-8,10-11H2,1-2H3
InChIKeyKVJHYQGXBPKQOU-UHFFFAOYSA-N
MW339.41 g/mol
LogP3.08
Rot. Bonds3

About 2-(3-fluorophenyl)-1-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)ethanone

2-(3-fluorophenyl)-1-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)ethanone (PubChem CID 131680863) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)ethanone
PubChem CID131680863
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name2-(3-fluorophenyl)-1-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)ethanone
SMILESCC(C)c1ncc2c(n1)CC1CN(C(=O)Cc3cccc(F)c3)CC21
InChIInChI=1S/C20H22FN3O/c1-12(2)20-22-9-16-17-11-24(10-14(17)8-18(16)23-20)19(25)7-13-4-3-5-15(21)6-13/h3-6,9,12,14,17H,7-8,10-11H2,1-2H3
InChIKeyKVJHYQGXBPKQOU-UHFFFAOYSA-N
XLogP3.08
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-fluorophenyl)-1-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)ethanone with MolForge

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Related Compounds

1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone
CID 97377913
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;hydrochloride
CID 120749905
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 63596909
1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 106839289
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
5-[2-(dimethylamino)ethyl]-2-[2-(3-fluorophenyl)acetyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155869986
5-[2-(3-fluorophenyl)acetyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylic acid
CID 134070083
(1R,2R,9R)-11-[2-(3-fluorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194942
2-(3-fluorophenyl)-1-[8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
CID 131641109
2-(3-fluorophenyl)-1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]ethanone
CID 110662498
(2S)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propanamide
CID 95587276
1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110108552

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)ethanone (CID 131680863) is 2-(3-fluorophenyl)-1-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)ethanone is CC(C)c1ncc2c(n1)CC1CN(C(=O)Cc3cccc(F)c3)CC21.
What is the InChIKey of 2-(3-fluorophenyl)-1-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)ethanone?
The InChIKey is KVJHYQGXBPKQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O/c1-12(2)20-22-9-16-17-11-24(10-14(17)8-18(16)23-20)19(25)7-13-4-3-5-15(21)6-13/h3-6,9,12,14,17H,7-8,10-11H2,1-2H3.
What are the key properties of 2-(3-fluorophenyl)-1-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)ethanone?
2-(3-fluorophenyl)-1-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)ethanone has a molecular weight of 339.41 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-(10-propan-2-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)ethanone is sourced from PubChem (CID 131680863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).