1-[(1S,2R,4R,8S,9S)-3-(1-benzofuran-2-carbonyl)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone

C28H30N2O3 — CID 110140908

IUPAC1-[(1S,2R,4R,8S,9S)-3-(1-benzofuran-2-carbonyl)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone
SMILESCC(=O)N1[C@H]2CCC[C@H]3N(C(=O)c4cc5ccccc5o4)[C@H](Cc4ccccc4)[C@@H]1C[C@@]23C
InChIInChI=1S/C28H30N2O3/c1-18(31)29-22-17-28(2)25(29)13-8-14-26(28)30(21(22)15-19-9-4-3-5-10-19)27(32)24-16-20-11-6-7-12-23(20)33-24/h3-7,9-12,16,21-22,25-26H,8,13-15,17H2,1-2H3/t21-,22+,25+,26-,28+/m1/s1
InChIKeyASWVHVWGWHVLFB-RGXIMUQGSA-N
MW442.56 g/mol
LogP5.05
Rot. Bonds3

About 1-[(1S,2R,4R,8S,9S)-3-(1-benzofuran-2-carbonyl)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone

1-[(1S,2R,4R,8S,9S)-3-(1-benzofuran-2-carbonyl)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone (PubChem CID 110140908) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[(1S,2R,4R,8S,9S)-3-(1-benzofuran-2-carbonyl)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,4R,8S,9S)-3-(1-benzofuran-2-carbonyl)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone
PubChem CID110140908
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name1-[(1S,2R,4R,8S,9S)-3-(1-benzofuran-2-carbonyl)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone
SMILESCC(=O)N1[C@H]2CCC[C@H]3N(C(=O)c4cc5ccccc5o4)[C@H](Cc4ccccc4)[C@@H]1C[C@@]23C
InChIInChI=1S/C28H30N2O3/c1-18(31)29-22-17-28(2)25(29)13-8-14-26(28)30(21(22)15-19-9-4-3-5-10-19)27(32)24-16-20-11-6-7-12-23(20)33-24/h3-7,9-12,16,21-22,25-26H,8,13-15,17H2,1-2H3/t21-,22+,25+,26-,28+/m1/s1
InChIKeyASWVHVWGWHVLFB-RGXIMUQGSA-N
XLogP5.05
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,2R,4R,8S,9S)-3-(1-benzofuran-2-carbonyl)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone with MolForge

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Related Compounds

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
1-[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone
CID 110140801
1-[(1S,2R,4R,8S,9R)-2-benzyl-9-methyl-11-(1,2-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
CID 110140094
1-[(1S,2S,4R,8S,9R)-2-benzyl-9-methyl-11-(1,3-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
CID 110140103
1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,2-oxazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
CID 110140097
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,2S,4R,8S,9S)-2-benzyl-3-(3-hydroxypyridine-2-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone
CID 110141319
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,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(dimethylamino)ethanone
CID 110140858
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
1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(5-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone
CID 110141167
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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R,8S,9S)-3-(1-benzofuran-2-carbonyl)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone?
The IUPAC name of 1-[(1S,2R,4R,8S,9S)-3-(1-benzofuran-2-carbonyl)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone (CID 110140908) is 1-[(1S,2R,4R,8S,9S)-3-(1-benzofuran-2-carbonyl)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R,4R,8S,9S)-3-(1-benzofuran-2-carbonyl)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone?
The canonical SMILES for 1-[(1S,2R,4R,8S,9S)-3-(1-benzofuran-2-carbonyl)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone is CC(=O)N1[C@H]2CCC[C@H]3N(C(=O)c4cc5ccccc5o4)[C@H](Cc4ccccc4)[C@@H]1C[C@@]23C.
What is the InChIKey of 1-[(1S,2R,4R,8S,9S)-3-(1-benzofuran-2-carbonyl)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone?
The InChIKey is ASWVHVWGWHVLFB-RGXIMUQGSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-18(31)29-22-17-28(2)25(29)13-8-14-26(28)30(21(22)15-19-9-4-3-5-10-19)27(32)24-16-20-11-6-7-12-23(20)33-24/h3-7,9-12,16,21-22,25-26H,8,13-15,17H2,1-2H3/t21-,22+,25+,26-,28+/m1/s1.
What are the key properties of 1-[(1S,2R,4R,8S,9S)-3-(1-benzofuran-2-carbonyl)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone?
1-[(1S,2R,4R,8S,9S)-3-(1-benzofuran-2-carbonyl)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone has a molecular weight of 442.56 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4R,8S,9S)-3-(1-benzofuran-2-carbonyl)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone is sourced from PubChem (CID 110140908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).