[(1S,2S,4R,7S,8R,9R)-9-benzoyl-5,11-diazatetracyclo[6.2.2.02,7.04,9]dodecan-2-yl]-phenylmethanone

C24H24N2O2 — CID 98044536

IUPAC[(1S,2S,4R,7S,8R,9R)-9-benzoyl-5,11-diazatetracyclo[6.2.2.02,7.04,9]dodecan-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@]12C[C@@H]3NC[C@@H]1[C@@H]1CN[C@@H]2C[C@@]31C(=O)c1ccccc1
InChIInChI=1S/C24H24N2O2/c27-21(15-7-3-1-4-8-15)23-11-20-24(22(28)16-9-5-2-6-10-16)12-19(23)25-14-18(24)17(23)13-26-20/h1-10,17-20,25-26H,11-14H2/t17-,18+,19-,20+,23-,24+
InChIKeyWDIRTJZIDZGSRB-DTUDWBBSSA-N
MW372.47 g/mol
LogP2.71
Rot. Bonds4

About [(1S,2S,4R,7S,8R,9R)-9-benzoyl-5,11-diazatetracyclo[6.2.2.02,7.04,9]dodecan-2-yl]-phenylmethanone

[(1S,2S,4R,7S,8R,9R)-9-benzoyl-5,11-diazatetracyclo[6.2.2.02,7.04,9]dodecan-2-yl]-phenylmethanone (PubChem CID 98044536) has the molecular formula C24H24N2O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is [(1S,2S,4R,7S,8R,9R)-9-benzoyl-5,11-diazatetracyclo[6.2.2.02,7.04,9]dodecan-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,2S,4R,7S,8R,9R)-9-benzoyl-5,11-diazatetracyclo[6.2.2.02,7.04,9]dodecan-2-yl]-phenylmethanone
PubChem CID98044536
Molecular FormulaC24H24N2O2
Molecular Weight372.47 g/mol
Exact Mass372.18
IUPAC Name[(1S,2S,4R,7S,8R,9R)-9-benzoyl-5,11-diazatetracyclo[6.2.2.02,7.04,9]dodecan-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@]12C[C@@H]3NC[C@@H]1[C@@H]1CN[C@@H]2C[C@@]31C(=O)c1ccccc1
InChIInChI=1S/C24H24N2O2/c27-21(15-7-3-1-4-8-15)23-11-20-24(22(28)16-9-5-2-6-10-16)12-19(23)25-14-18(24)17(23)13-26-20/h1-10,17-20,25-26H,11-14H2/t17-,18+,19-,20+,23-,24+
InChIKeyWDIRTJZIDZGSRB-DTUDWBBSSA-N
XLogP2.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S,2S,4R,7S,8R,9R)-9-benzoyl-5,11-diazatetracyclo[6.2.2.02,7.04,9]dodecan-2-yl]-phenylmethanone with MolForge

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Related Compounds

phenyl-(2-phenylaziridin-2-yl)methanone
CID 141297159
(1-benzoyl-2-methylcyclopropyl)-phenylmethanone
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7-azabicyclo[2.2.1]heptan-1-yl(phenyl)methanone
CID 67284977
(1-benzoylcyclooctyl)-phenylmethanone
CID 175521310
phenyl-[(3R,4S,5S,7S,8R,9R,10S,12S,13R,14R,18S,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanone
CID 125035581
phenyl-[(3R,4R,5R,7S,8S,9S,10R,12R,13R,14S,18R,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanone
CID 125035583
(1-fluorocyclopropyl)-phenylmethanone
CID 18983537
(1-methylcyclopent-3-en-1-yl)-phenylmethanone
CID 11106063
1,2-diphenylethane-1,2-dione;iron
CID 70488368
azetidin-2-yl(phenyl)methanone
CID 84651225
[(1R,2S,5S)-2-oxo-2λ4-thiabicyclo[3.1.0]hexan-1-yl]-phenylmethanone
CID 139187670
1-bicyclo[2.2.1]hept-2-enyl(phenyl)methanone
CID 13440469

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7S,8R,9R)-9-benzoyl-5,11-diazatetracyclo[6.2.2.02,7.04,9]dodecan-2-yl]-phenylmethanone?
The IUPAC name of [(1S,2S,4R,7S,8R,9R)-9-benzoyl-5,11-diazatetracyclo[6.2.2.02,7.04,9]dodecan-2-yl]-phenylmethanone (CID 98044536) is [(1S,2S,4R,7S,8R,9R)-9-benzoyl-5,11-diazatetracyclo[6.2.2.02,7.04,9]dodecan-2-yl]-phenylmethanone.
What is the SMILES notation for [(1S,2S,4R,7S,8R,9R)-9-benzoyl-5,11-diazatetracyclo[6.2.2.02,7.04,9]dodecan-2-yl]-phenylmethanone?
The canonical SMILES for [(1S,2S,4R,7S,8R,9R)-9-benzoyl-5,11-diazatetracyclo[6.2.2.02,7.04,9]dodecan-2-yl]-phenylmethanone is O=C(c1ccccc1)[C@]12C[C@@H]3NC[C@@H]1[C@@H]1CN[C@@H]2C[C@@]31C(=O)c1ccccc1.
What is the InChIKey of [(1S,2S,4R,7S,8R,9R)-9-benzoyl-5,11-diazatetracyclo[6.2.2.02,7.04,9]dodecan-2-yl]-phenylmethanone?
The InChIKey is WDIRTJZIDZGSRB-DTUDWBBSSA-N. The full InChI is InChI=1S/C24H24N2O2/c27-21(15-7-3-1-4-8-15)23-11-20-24(22(28)16-9-5-2-6-10-16)12-19(23)25-14-18(24)17(23)13-26-20/h1-10,17-20,25-26H,11-14H2/t17-,18+,19-,20+,23-,24+.
What are the key properties of [(1S,2S,4R,7S,8R,9R)-9-benzoyl-5,11-diazatetracyclo[6.2.2.02,7.04,9]dodecan-2-yl]-phenylmethanone?
[(1S,2S,4R,7S,8R,9R)-9-benzoyl-5,11-diazatetracyclo[6.2.2.02,7.04,9]dodecan-2-yl]-phenylmethanone has a molecular weight of 372.47 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7S,8R,9R)-9-benzoyl-5,11-diazatetracyclo[6.2.2.02,7.04,9]dodecan-2-yl]-phenylmethanone is sourced from PubChem (CID 98044536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).