(1R,6R)-9-benzyl-3-(cyclopropanecarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

C18H22N2O2 — CID 98078393

IUPAC(1R,6R)-9-benzyl-3-(cyclopropanecarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C1C[C@H]2CC[C@H](CN1C(=O)C1CC1)N2Cc1ccccc1
InChIInChI=1S/C18H22N2O2/c21-17-10-15-8-9-16(12-20(17)18(22)14-6-7-14)19(15)11-13-4-2-1-3-5-13/h1-5,14-16H,6-12H2/t15-,16-/m1/s1
InChIKeyROIRYEOBPOJFJK-HZPDHXFCSA-N
MW298.39 g/mol
LogP2.19
Rot. Bonds3

About (1R,6R)-9-benzyl-3-(cyclopropanecarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

(1R,6R)-9-benzyl-3-(cyclopropanecarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 98078393) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is (1R,6R)-9-benzyl-3-(cyclopropanecarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1R,6R)-9-benzyl-3-(cyclopropanecarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID98078393
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name(1R,6R)-9-benzyl-3-(cyclopropanecarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C1C[C@H]2CC[C@H](CN1C(=O)C1CC1)N2Cc1ccccc1
InChIInChI=1S/C18H22N2O2/c21-17-10-15-8-9-16(12-20(17)18(22)14-6-7-14)19(15)11-13-4-2-1-3-5-13/h1-5,14-16H,6-12H2/t15-,16-/m1/s1
InChIKeyROIRYEOBPOJFJK-HZPDHXFCSA-N
XLogP2.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-3-(cyclopropanecarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 110226128
8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
CID 69225043
1-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-chloroethanone
CID 59813959
7-benzyl-7-azabicyclo[2.2.1]heptan-2-one
CID 83679878
1-(9-benzyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 22057902
(1R,5S)-8-benzyl-3-chloro-8-azabicyclo[3.2.1]octane
CID 13382844
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
8-benzyl-8-azabicyclo[3.2.1]octan-3-one;8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 159859403
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
4-[(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoic acid
CID 69152557
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid;hydrochloride
CID 70510965

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-9-benzyl-3-(cyclopropanecarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1R,6R)-9-benzyl-3-(cyclopropanecarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 98078393) is (1R,6R)-9-benzyl-3-(cyclopropanecarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1R,6R)-9-benzyl-3-(cyclopropanecarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1R,6R)-9-benzyl-3-(cyclopropanecarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one is O=C1C[C@H]2CC[C@H](CN1C(=O)C1CC1)N2Cc1ccccc1.
What is the InChIKey of (1R,6R)-9-benzyl-3-(cyclopropanecarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is ROIRYEOBPOJFJK-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H22N2O2/c21-17-10-15-8-9-16(12-20(17)18(22)14-6-7-14)19(15)11-13-4-2-1-3-5-13/h1-5,14-16H,6-12H2/t15-,16-/m1/s1.
What are the key properties of (1R,6R)-9-benzyl-3-(cyclopropanecarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1R,6R)-9-benzyl-3-(cyclopropanecarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 298.39 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-9-benzyl-3-(cyclopropanecarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 98078393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).