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

C28H33FN2O3 — CID 110140318

IUPAC1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(3-fluorophenoxy)ethanone
SMILESCC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)COc1cccc(F)c1
InChIInChI=1S/C28H33FN2O3/c1-19(32)30-23(15-20-9-4-3-5-10-20)24-17-28(2)25(30)13-6-7-14-26(28)31(24)27(33)18-34-22-12-8-11-21(29)16-22/h3-5,8-12,16,23-26H,6-7,13-15,17-18H2,1-2H3/t23-,24-,25+,26-,28+/m0/s1
InChIKeyFSROVEXKCAWASR-NLMMERCGSA-N
MW464.58 g/mol
LogP4.60
Rot. Bonds5

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

1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(3-fluorophenoxy)ethanone (PubChem CID 110140318) has the molecular formula C28H33FN2O3 and a molecular weight of 464.58 g/mol. Its IUPAC name is 1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(3-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(3-fluorophenoxy)ethanone
PubChem CID110140318
Molecular FormulaC28H33FN2O3
Molecular Weight464.58 g/mol
Exact Mass464.25
IUPAC Name1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(3-fluorophenoxy)ethanone
SMILESCC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)COc1cccc(F)c1
InChIInChI=1S/C28H33FN2O3/c1-19(32)30-23(15-20-9-4-3-5-10-20)24-17-28(2)25(30)13-6-7-14-26(28)31(24)27(33)18-34-22-12-8-11-21(29)16-22/h3-5,8-12,16,23-26H,6-7,13-15,17-18H2,1-2H3/t23-,24-,25+,26-,28+/m0/s1
InChIKeyFSROVEXKCAWASR-NLMMERCGSA-N
XLogP4.60
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyphenoxy)ethanone
CID 129458213
1-[(1S,2S,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(dimethylamino)ethanone
CID 110140858
3-[(1S,2R,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carbonyl]benzoic acid
CID 129455889
1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110141397
2-[2-[[(1S,2R,4R,9S,10S)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methyl]phenoxy]acetic acid
CID 129457117
1-[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3-(1,2-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone
CID 110140101
2-[2-[[(1S,2R,4R,8S,9S)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]methyl]phenoxy]acetic acid
CID 129457455
1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,3-oxazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
CID 110140107
1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
CID 110141028
1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
CID 110140201
1-[(1S,2R,4R,9S,10S)-2-benzyl-3-(5-tert-butyl-1H-pyrazole-3-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
CID 155984157
N-[2-[(1S,2R,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-oxoethyl]acetamide
CID 110140550

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(3-fluorophenoxy)ethanone?
The IUPAC name of 1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(3-fluorophenoxy)ethanone (CID 110140318) is 1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(3-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(3-fluorophenoxy)ethanone?
The canonical SMILES for 1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(3-fluorophenoxy)ethanone is CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)COc1cccc(F)c1.
What is the InChIKey of 1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(3-fluorophenoxy)ethanone?
The InChIKey is FSROVEXKCAWASR-NLMMERCGSA-N. The full InChI is InChI=1S/C28H33FN2O3/c1-19(32)30-23(15-20-9-4-3-5-10-20)24-17-28(2)25(30)13-6-7-14-26(28)31(24)27(33)18-34-22-12-8-11-21(29)16-22/h3-5,8-12,16,23-26H,6-7,13-15,17-18H2,1-2H3/t23-,24-,25+,26-,28+/m0/s1.
What are the key properties of 1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(3-fluorophenoxy)ethanone?
1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(3-fluorophenoxy)ethanone has a molecular weight of 464.58 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(3-fluorophenoxy)ethanone is sourced from PubChem (CID 110140318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).