[(1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone

C22H27N3O3 — CID 72867738

IUPAC[(1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
SMILESCC(C)Cc1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccc2)C3)on1
InChIInChI=1S/C22H27N3O3/c1-15(2)10-18-11-20(28-23-18)22(27)25-13-16-8-9-19(25)14-24(12-16)21(26)17-6-4-3-5-7-17/h3-7,11,15-16,19H,8-10,12-14H2,1-2H3/t16-,19+/m0/s1
InChIKeyUPVDAZWKAZJQGT-QFBILLFUSA-N
MW381.48 g/mol
LogP3.25
Rot. Bonds4

About [(1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone

[(1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone (PubChem CID 72867738) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is [(1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
PubChem CID72867738
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name[(1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
SMILESCC(C)Cc1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccc2)C3)on1
InChIInChI=1S/C22H27N3O3/c1-15(2)10-18-11-20(28-23-18)22(27)25-13-16-8-9-19(25)14-24(12-16)21(26)17-6-4-3-5-7-17/h3-7,11,15-16,19H,8-10,12-14H2,1-2H3/t16-,19+/m0/s1
InChIKeyUPVDAZWKAZJQGT-QFBILLFUSA-N
XLogP3.25
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(2-methylpropyl)-1,2-oxazol-5-yl]-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72859691
[(1S,5R)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
CID 72867108
(1S,5R)-3-benzoyl-N,N-diethyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72907891
1-[(1R,5S)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenylbutan-1-one
CID 133134019
[3-(2-methylpropyl)-1,2-oxazol-5-yl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 97147383
1-(3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2-(cyclopropylmethylsulfanyl)ethanone
CID 156606550
3-[4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]benzoic acid
CID 72839502
5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 72857451
(1R,5R)-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one
CID 70727364
2-(3-methyl-1,2-oxazol-5-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72933484
1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 72845664
(1R,5S)-N-propan-2-yl-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 133133397

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone?
The IUPAC name of [(1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone (CID 72867738) is [(1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone.
What is the SMILES notation for [(1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone?
The canonical SMILES for [(1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone is CC(C)Cc1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccc2)C3)on1.
What is the InChIKey of [(1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone?
The InChIKey is UPVDAZWKAZJQGT-QFBILLFUSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-15(2)10-18-11-20(28-23-18)22(27)25-13-16-8-9-19(25)14-24(12-16)21(26)17-6-4-3-5-7-17/h3-7,11,15-16,19H,8-10,12-14H2,1-2H3/t16-,19+/m0/s1.
What are the key properties of [(1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone?
[(1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone has a molecular weight of 381.48 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone is sourced from PubChem (CID 72867738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).