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

C23H27N3O3 — CID 110140101

IUPAC1-[(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
SMILESCC(=O)N1[C@H]2CCC[C@H]3N(C(=O)c4ccno4)[C@@H](Cc4ccccc4)[C@@H]1C[C@@]23C
InChIInChI=1S/C23H27N3O3/c1-15(27)25-18-14-23(2)20(25)9-6-10-21(23)26(22(28)19-11-12-24-29-19)17(18)13-16-7-4-3-5-8-16/h3-5,7-8,11-12,17-18,20-21H,6,9-10,13-14H2,1-2H3/t17-,18-,20-,21+,23-/m0/s1
InChIKeyZJZMCCXIVVSDSW-YJPCQTTLSA-N
MW393.49 g/mol
LogP3.29
Rot. Bonds3

About 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

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 (PubChem CID 110140101) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID110140101
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name1-[(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
SMILESCC(=O)N1[C@H]2CCC[C@H]3N(C(=O)c4ccno4)[C@@H](Cc4ccccc4)[C@@H]1C[C@@]23C
InChIInChI=1S/C23H27N3O3/c1-15(27)25-18-14-23(2)20(25)9-6-10-21(23)26(22(28)19-11-12-24-29-19)17(18)13-16-7-4-3-5-8-16/h3-5,7-8,11-12,17-18,20-21H,6,9-10,13-14H2,1-2H3/t17-,18-,20-,21+,23-/m0/s1
InChIKeyZJZMCCXIVVSDSW-YJPCQTTLSA-N
XLogP3.29
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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,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,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,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
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
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-(1,3-oxazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
CID 110140107
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-[2-[(1S,2R,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]pyrimidin-2-one
CID 110141195
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,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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1[C@H]2CCC[C@H]3N(C(=O)c4ccno4)[C@@H](Cc4ccccc4)[C@@H]1C[C@@]23C.
What is the InChIKey of 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?
The InChIKey is ZJZMCCXIVVSDSW-YJPCQTTLSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-15(27)25-18-14-23(2)20(25)9-6-10-21(23)26(22(28)19-11-12-24-29-19)17(18)13-16-7-4-3-5-8-16/h3-5,7-8,11-12,17-18,20-21H,6,9-10,13-14H2,1-2H3/t17-,18-,20-,21+,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 393.49 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110140101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).