(1S,2S,3S,6S,7S,8R)-1-ethyl-8-phenyl-11-oxa-9,10-diazatetracyclo[6.2.2.13,6.02,7]tridecan-12-one

C18H22N2O2 — CID 163119547

IUPAC(1S,2S,3S,6S,7S,8R)-1-ethyl-8-phenyl-11-oxa-9,10-diazatetracyclo[6.2.2.13,6.02,7]tridecan-12-one
SMILESCC[C@]12NN[C@](c3ccccc3)(C(=O)O1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C18H22N2O2/c1-2-17-14-11-8-9-12(10-11)15(14)18(20-19-17,16(21)22-17)13-6-4-3-5-7-13/h3-7,11-12,14-15,19-20H,2,8-10H2,1H3/t11-,12-,14-,15-,17-,18-/m0/s1
InChIKeyBAVFGQJXXRGGGO-DWEGKCPBSA-N
MW298.39 g/mol
LogP2.32
Rot. Bonds2

About (1S,2S,3S,6S,7S,8R)-1-ethyl-8-phenyl-11-oxa-9,10-diazatetracyclo[6.2.2.13,6.02,7]tridecan-12-one

(1S,2S,3S,6S,7S,8R)-1-ethyl-8-phenyl-11-oxa-9,10-diazatetracyclo[6.2.2.13,6.02,7]tridecan-12-one (PubChem CID 163119547) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is (1S,2S,3S,6S,7S,8R)-1-ethyl-8-phenyl-11-oxa-9,10-diazatetracyclo[6.2.2.13,6.02,7]tridecan-12-one.

Molecular Properties

Compound Name(1S,2S,3S,6S,7S,8R)-1-ethyl-8-phenyl-11-oxa-9,10-diazatetracyclo[6.2.2.13,6.02,7]tridecan-12-one
PubChem CID163119547
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name(1S,2S,3S,6S,7S,8R)-1-ethyl-8-phenyl-11-oxa-9,10-diazatetracyclo[6.2.2.13,6.02,7]tridecan-12-one
SMILESCC[C@]12NN[C@](c3ccccc3)(C(=O)O1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C18H22N2O2/c1-2-17-14-11-8-9-12(10-11)15(14)18(20-19-17,16(21)22-17)13-6-4-3-5-7-13/h3-7,11-12,14-15,19-20H,2,8-10H2,1H3/t11-,12-,14-,15-,17-,18-/m0/s1
InChIKeyBAVFGQJXXRGGGO-DWEGKCPBSA-N
XLogP2.32
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S,3S,6S,7S,8R)-1-ethyl-8-phenyl-11-oxa-9,10-diazatetracyclo[6.2.2.13,6.02,7]tridecan-12-one with MolForge

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Related Compounds

(1R,2R,3S,6S,7R,8S)-1-ethyl-8-phenyl-11-oxa-9,10-diazatetracyclo[6.2.2.13,6.02,7]tridecan-12-one
CID 124767655
1,8-diphenyl-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-9,11,13-triene
CID 3757880
(1R,2R,4R,5R)-3-dimethoxyphosphoryl-3-phenyltricyclo[3.2.1.02,4]octane
CID 98524405
cis-(2S,3R)-3-cyclohexyl-2-ethyl-2-phenylcyclobutan-1-one
CID 135023929
1,4-dioxane;bis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)
CID 139042175
tetrakis(1,4-dioxane);tetrakis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)
CID 139042176
3-ethyl-5-methyl-5-phenylpyrrolidine-2,4-dione
CID 19438036
5-ethyl-2,2-diphenyloxolane
CID 102273075
5-ethyl-4-phenyl-4-propan-2-ylpyrrolidin-2-one
CID 66109160
5,5-diethyl-3,3-diphenyloxolane-2,4-dione
CID 17399151
(3R,5R)-5-amino-3-ethyl-3-phenylpiperidine-2,6-dione
CID 92966143
(3S,5S)-3,5-diethyl-3-hydroxy-5-phenyloxolan-2-one
CID 100946476

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,6S,7S,8R)-1-ethyl-8-phenyl-11-oxa-9,10-diazatetracyclo[6.2.2.13,6.02,7]tridecan-12-one?
The IUPAC name of (1S,2S,3S,6S,7S,8R)-1-ethyl-8-phenyl-11-oxa-9,10-diazatetracyclo[6.2.2.13,6.02,7]tridecan-12-one (CID 163119547) is (1S,2S,3S,6S,7S,8R)-1-ethyl-8-phenyl-11-oxa-9,10-diazatetracyclo[6.2.2.13,6.02,7]tridecan-12-one.
What is the SMILES notation for (1S,2S,3S,6S,7S,8R)-1-ethyl-8-phenyl-11-oxa-9,10-diazatetracyclo[6.2.2.13,6.02,7]tridecan-12-one?
The canonical SMILES for (1S,2S,3S,6S,7S,8R)-1-ethyl-8-phenyl-11-oxa-9,10-diazatetracyclo[6.2.2.13,6.02,7]tridecan-12-one is CC[C@]12NN[C@](c3ccccc3)(C(=O)O1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]12.
What is the InChIKey of (1S,2S,3S,6S,7S,8R)-1-ethyl-8-phenyl-11-oxa-9,10-diazatetracyclo[6.2.2.13,6.02,7]tridecan-12-one?
The InChIKey is BAVFGQJXXRGGGO-DWEGKCPBSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-2-17-14-11-8-9-12(10-11)15(14)18(20-19-17,16(21)22-17)13-6-4-3-5-7-13/h3-7,11-12,14-15,19-20H,2,8-10H2,1H3/t11-,12-,14-,15-,17-,18-/m0/s1.
What are the key properties of (1S,2S,3S,6S,7S,8R)-1-ethyl-8-phenyl-11-oxa-9,10-diazatetracyclo[6.2.2.13,6.02,7]tridecan-12-one?
(1S,2S,3S,6S,7S,8R)-1-ethyl-8-phenyl-11-oxa-9,10-diazatetracyclo[6.2.2.13,6.02,7]tridecan-12-one has a molecular weight of 298.39 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6S,7S,8R)-1-ethyl-8-phenyl-11-oxa-9,10-diazatetracyclo[6.2.2.13,6.02,7]tridecan-12-one is sourced from PubChem (CID 163119547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).