(1S,8R)-9-[3-(3,5-dimethylphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C19H24N2O3 — CID 155491752

IUPAC(1S,8R)-9-[3-(3,5-dimethylphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1cc(C)cc(CCC(=O)N2CC[C@@]34OCCN3C(=O)C[C@@H]24)c1
InChIInChI=1S/C19H24N2O3/c1-13-9-14(2)11-15(10-13)3-4-17(22)20-6-5-19-16(20)12-18(23)21(19)7-8-24-19/h9-11,16H,3-8,12H2,1-2H3/t16-,19+/m1/s1
InChIKeyFZPHTNNFAPONDW-APWZRJJASA-N
MW328.41 g/mol
LogP1.80
Rot. Bonds3

About (1S,8R)-9-[3-(3,5-dimethylphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,8R)-9-[3-(3,5-dimethylphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155491752) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is (1S,8R)-9-[3-(3,5-dimethylphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,8R)-9-[3-(3,5-dimethylphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155491752
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name(1S,8R)-9-[3-(3,5-dimethylphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1cc(C)cc(CCC(=O)N2CC[C@@]34OCCN3C(=O)C[C@@H]24)c1
InChIInChI=1S/C19H24N2O3/c1-13-9-14(2)11-15(10-13)3-4-17(22)20-6-5-19-16(20)12-18(23)21(19)7-8-24-19/h9-11,16H,3-8,12H2,1-2H3/t16-,19+/m1/s1
InChIKeyFZPHTNNFAPONDW-APWZRJJASA-N
XLogP1.80
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

10-Benzyl-2-methyl-5-propan-2-yl-3-oxa-6,10-diazatricyclo[6.3.0.02,6]undecan-7-one
CID 495129
(1S,2R,5S,8R)-10-benzyl-2-methyl-5-propan-2-yl-3-oxa-6,10-diazatricyclo[6.3.0.02,6]undecan-7-one
CID 370789
rel-(6aR,9aS)-7-[4-(2,2,2-trifluoroethyl)benzyl]hexahydropyrrolo[3',2':2,3]pyrrolo[2,1-b][1,3]oxazol-5(6H)-one
CID 154820786
9-[[4-(2,2,2-Trifluoroethyl)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 175976772
rel-(6aR,9aS)-7-{[4-(trifluoromethyl)phenyl]acetyl}hexahydropyrrolo[3',2':2,3]pyrrolo[2,1-b][1,3]oxazol-5(6H)-one
CID 154815820
rel-(3R,6aR,9aS)-3-isopropyl-7-[2-(trifluoromethyl)benzyl]hexahydropyrrolo[3',2':2,3]pyrrolo[2,1-b][1,3]oxazol-5(6H)-one
CID 154816239
rel-(3R,6aR,9aS)-3-isopropyl-7-{[4-(trifluoromethyl)phenyl]acetyl}hexahydropyrrolo[3',2':2,3]pyrrolo[2,1-b][1,3]oxazol-5(6H)-one
CID 154816272
rel-(3R,6aR,9aS)-7-(2-fluoro-5-methylbenzoyl)-3-isopropylhexahydropyrrolo[3',2':2,3]pyrrolo[2,1-b][1,3]oxazol-5(6H)-one
CID 154816545
rel-(3R,6aR,9aS)-7-(4-fluorobenzoyl)-3-isopropylhexahydropyrrolo[3',2':2,3]pyrrolo[2,1-b][1,3]oxazol-5(6H)-one
CID 154816609
rel-(3R,6aR,9aS)-7-[(4'-fluoro-3-biphenylyl)carbonyl]-3-isopropylhexahydropyrrolo[3',2':2,3]pyrrolo[2,1-b][1,3]oxazol-5(6H)-one
CID 154816712
rel-(3R,6aR,9aS)-7-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-3-isopropylhexahydropyrrolo[3',2':2,3]pyrrolo[2,1-b][1,3]oxazol-5(6H)-one
CID 154817028
rel-(6aR,9aS)-7-[(3-fluoro-4-methylphenyl)acetyl]hexahydropyrrolo[3',2':2,3]pyrrolo[2,1-b][1,3]oxazol-5(6H)-one
CID 154817226

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-9-[3-(3,5-dimethylphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,8R)-9-[3-(3,5-dimethylphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155491752) is (1S,8R)-9-[3-(3,5-dimethylphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,8R)-9-[3-(3,5-dimethylphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,8R)-9-[3-(3,5-dimethylphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is Cc1cc(C)cc(CCC(=O)N2CC[C@@]34OCCN3C(=O)C[C@@H]24)c1.
What is the InChIKey of (1S,8R)-9-[3-(3,5-dimethylphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is FZPHTNNFAPONDW-APWZRJJASA-N. The full InChI is InChI=1S/C19H24N2O3/c1-13-9-14(2)11-15(10-13)3-4-17(22)20-6-5-19-16(20)12-18(23)21(19)7-8-24-19/h9-11,16H,3-8,12H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of (1S,8R)-9-[3-(3,5-dimethylphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,8R)-9-[3-(3,5-dimethylphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 328.41 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-9-[3-(3,5-dimethylphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155491752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).