1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone

C23H32FN3O2 — CID 110141679

IUPAC1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone
SMILESCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)CN(C)Cc1ccccc1F
InChIInChI=1S/C23H32FN3O2/c1-16(28)26-14-18-12-23(2)20(26)10-6-7-11-21(23)27(18)22(29)15-25(3)13-17-8-4-5-9-19(17)24/h4-5,8-9,18,20-21H,6-7,10-15H2,1-3H3/t18-,20+,21-,23+/m0/s1
InChIKeyUNTKKFACPXVDSK-DEXHYYOUSA-N
MW401.53 g/mol
LogP3.04
Rot. Bonds4

About 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone

1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone (PubChem CID 110141679) has the molecular formula C23H32FN3O2 and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone.

Molecular Properties

Compound Name1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone
PubChem CID110141679
Molecular FormulaC23H32FN3O2
Molecular Weight401.53 g/mol
Exact Mass401.25
IUPAC Name1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone
SMILESCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)CN(C)Cc1ccccc1F
InChIInChI=1S/C23H32FN3O2/c1-16(28)26-14-18-12-23(2)20(26)10-6-7-11-21(23)27(18)22(29)15-25(3)13-17-8-4-5-9-19(17)24/h4-5,8-9,18,20-21H,6-7,10-15H2,1-3H3/t18-,20+,21-,23+/m0/s1
InChIKeyUNTKKFACPXVDSK-DEXHYYOUSA-N
XLogP3.04
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone with MolForge

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Related Compounds

1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-chlorophenoxy)ethanone
CID 110141230
1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
CID 110141151
2-[(2-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 47006721
1-(azepan-1-yl)-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 78791327
2-[(2-fluorophenyl)methyl-methylamino]-1-[2-(3-hydroxypropyl)piperidin-1-yl]ethanone
CID 91765336
(2S,4R)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 118784551
N-[(3R,4S)-4-cyclopropyl-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]pyrrolidin-3-yl]acetamide
CID 72882239
1-[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(2-fluorophenyl)ethanone
CID 110153452
2-[(2-fluorophenyl)methyl-methylamino]-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone
CID 157012890
N-(2-chlorocyclohexyl)-2-(2-fluorophenyl)-N-methylacetamide
CID 102638052
2-[(2-fluorophenyl)methyl-methylamino]-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
CID 91786226
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 4824777

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone?
The IUPAC name of 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone (CID 110141679) is 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone.
What is the SMILES notation for 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone?
The canonical SMILES for 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone is CC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)CN(C)Cc1ccccc1F.
What is the InChIKey of 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone?
The InChIKey is UNTKKFACPXVDSK-DEXHYYOUSA-N. The full InChI is InChI=1S/C23H32FN3O2/c1-16(28)26-14-18-12-23(2)20(26)10-6-7-11-21(23)27(18)22(29)15-25(3)13-17-8-4-5-9-19(17)24/h4-5,8-9,18,20-21H,6-7,10-15H2,1-3H3/t18-,20+,21-,23+/m0/s1.
What are the key properties of 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone?
1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone has a molecular weight of 401.53 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone is sourced from PubChem (CID 110141679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).