[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(5R)-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone

C22H28N2O3 — CID 25327682

IUPAC[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(5R)-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESCOc1cccc(CC2=NO[C@@H](C(=O)N3CC4C[C@@H]5CC3C[C@H](C4)C5)C2)c1
InChIInChI=1S/C22H28N2O3/c1-26-20-4-2-3-14(11-20)8-18-12-21(27-23-18)22(25)24-13-17-6-15-5-16(7-17)10-19(24)9-15/h2-4,11,15-17,19,21H,5-10,12-13H2,1H3/t15-,16+,17?,19?,21-/m1/s1
InChIKeyRZAZUKOOJXAERA-OQVXUOJOSA-N
MW368.48 g/mol
LogP3.42
Rot. Bonds4

About [(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(5R)-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone

[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(5R)-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone (PubChem CID 25327682) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is [(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(5R)-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(5R)-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone
PubChem CID25327682
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(5R)-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESCOc1cccc(CC2=NO[C@@H](C(=O)N3CC4C[C@@H]5CC3C[C@H](C4)C5)C2)c1
InChIInChI=1S/C22H28N2O3/c1-26-20-4-2-3-14(11-20)8-18-12-21(27-23-18)22(25)24-13-17-6-15-5-16(7-17)10-19(24)9-15/h2-4,11,15-17,19,21H,5-10,12-13H2,1H3/t15-,16+,17?,19?,21-/m1/s1
InChIKeyRZAZUKOOJXAERA-OQVXUOJOSA-N
XLogP3.42
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(5R)-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone with MolForge

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Related Compounds

[(1S,5R)-6-azabicyclo[3.2.1]octan-6-yl]-[(5S)-3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 42380783
[3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 118758750
[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-[3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 45179390
3-[(3-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45176393
N-(1-methoxybutan-2-yl)-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 126463184
[(5R)-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[(3S)-3-methoxypiperidin-1-yl]methanone
CID 26356640
[(5R)-3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]methanone
CID 125170050
1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 118550657
1-[2-(3-methoxyphenyl)acetyl]-N-methylazetidine-3-carboxamide
CID 136532081
4-amino-1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-2-one
CID 112534714
(5R)-3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 115056802
2-(3-methoxyphenyl)-1-[(2R)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 125022669

Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(5R)-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The IUPAC name of [(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(5R)-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone (CID 25327682) is [(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(5R)-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for [(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(5R)-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The canonical SMILES for [(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(5R)-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone is COc1cccc(CC2=NO[C@@H](C(=O)N3CC4C[C@@H]5CC3C[C@H](C4)C5)C2)c1.
What is the InChIKey of [(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(5R)-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The InChIKey is RZAZUKOOJXAERA-OQVXUOJOSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-26-20-4-2-3-14(11-20)8-18-12-21(27-23-18)22(25)24-13-17-6-15-5-16(7-17)10-19(24)9-15/h2-4,11,15-17,19,21H,5-10,12-13H2,1H3/t15-,16+,17?,19?,21-/m1/s1.
What are the key properties of [(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(5R)-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone?
[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(5R)-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone has a molecular weight of 368.48 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(5R)-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 25327682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).