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

C18H22N2O4 — CID 154823385

IUPAC(1S,8R)-9-(2-propoxybenzoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCCCOc1ccccc1C(=O)N1CC[C@@]23OCCN2C(=O)C[C@@H]13
InChIInChI=1S/C18H22N2O4/c1-2-10-23-14-6-4-3-5-13(14)17(22)19-8-7-18-15(19)12-16(21)20(18)9-11-24-18/h3-6,15H,2,7-12H2,1H3/t15-,18+/m1/s1
InChIKeyRISQCKBZQDBCKQ-QAPCUYQASA-N
MW330.38 g/mol
LogP1.65
Rot. Bonds4

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

(1S,8R)-9-(2-propoxybenzoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154823385) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (1S,8R)-9-(2-propoxybenzoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,8R)-9-(2-propoxybenzoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154823385
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(1S,8R)-9-(2-propoxybenzoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCCCOc1ccccc1C(=O)N1CC[C@@]23OCCN2C(=O)C[C@@H]13
InChIInChI=1S/C18H22N2O4/c1-2-10-23-14-6-4-3-5-13(14)17(22)19-8-7-18-15(19)12-16(21)20(18)9-11-24-18/h3-6,15H,2,7-12H2,1H3/t15-,18+/m1/s1
InChIKeyRISQCKBZQDBCKQ-QAPCUYQASA-N
XLogP1.65
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 154819291
(1S,8R)-9-[2-(2-phenylmethoxyphenyl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155509837
(1S,8R)-9-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155500258
(1S,8R)-9-(1-benzothiophene-2-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155494706
(1S,5R)-4-(1-methylindole-3-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154819633
(1S,5R)-4-(1-oxo-2,3-dihydroindene-4-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154817609
(1S,8R)-9-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154815902
1,3-dimethyl-6-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]pyrimidine-2,4-dione
CID 154820221
(1S,8R)-9-[3-(3,5-dimethylphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155491752
methyl 4-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzoate
CID 155504187
(1S,8R)-9-[3-(1H-imidazol-2-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155493635
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-butoxyphenyl)methanone
CID 118762943

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-9-(2-propoxybenzoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,8R)-9-(2-propoxybenzoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154823385) is (1S,8R)-9-(2-propoxybenzoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,8R)-9-(2-propoxybenzoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,8R)-9-(2-propoxybenzoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is CCCOc1ccccc1C(=O)N1CC[C@@]23OCCN2C(=O)C[C@@H]13.
What is the InChIKey of (1S,8R)-9-(2-propoxybenzoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is RISQCKBZQDBCKQ-QAPCUYQASA-N. The full InChI is InChI=1S/C18H22N2O4/c1-2-10-23-14-6-4-3-5-13(14)17(22)19-8-7-18-15(19)12-16(21)20(18)9-11-24-18/h3-6,15H,2,7-12H2,1H3/t15-,18+/m1/s1.
What are the key properties of (1S,8R)-9-(2-propoxybenzoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,8R)-9-(2-propoxybenzoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 330.38 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-9-(2-propoxybenzoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154823385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).