(1S,4R,8R)-3,3,4-triphenyl-2-oxa-5-azatricyclo[6.3.0.01,5]undecan-6-one

C27H25NO2 — CID 15442887

IUPAC(1S,4R,8R)-3,3,4-triphenyl-2-oxa-5-azatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C1C[C@H]2CCC[C@]23OC(c2ccccc2)(c2ccccc2)[C@@H](c2ccccc2)N13
InChIInChI=1S/C27H25NO2/c29-24-19-23-17-10-18-26(23)28(24)25(20-11-4-1-5-12-20)27(30-26,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,23,25H,10,17-19H2/t23-,25-,26+/m1/s1
InChIKeyWWAFFCLJCRQHPR-ARMFNRFLSA-N
MW395.50 g/mol
LogP5.43
Rot. Bonds3

About (1S,4R,8R)-3,3,4-triphenyl-2-oxa-5-azatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-3,3,4-triphenyl-2-oxa-5-azatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 15442887) has the molecular formula C27H25NO2 and a molecular weight of 395.50 g/mol. Its IUPAC name is (1S,4R,8R)-3,3,4-triphenyl-2-oxa-5-azatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-3,3,4-triphenyl-2-oxa-5-azatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID15442887
Molecular FormulaC27H25NO2
Molecular Weight395.50 g/mol
Exact Mass395.19
IUPAC Name(1S,4R,8R)-3,3,4-triphenyl-2-oxa-5-azatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C1C[C@H]2CCC[C@]23OC(c2ccccc2)(c2ccccc2)[C@@H](c2ccccc2)N13
InChIInChI=1S/C27H25NO2/c29-24-19-23-17-10-18-26(23)28(24)25(20-11-4-1-5-12-20)27(30-26,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,23,25H,10,17-19H2/t23-,25-,26+/m1/s1
InChIKeyWWAFFCLJCRQHPR-ARMFNRFLSA-N
XLogP5.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,4R,8R)-3,3,4-triphenyl-2-oxa-5-azatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Related Compounds

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CID 854037
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CID 162644592
(1S,9R,11S)-11-(4-methylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one
CID 162649026
(1S,9S,11R)-11-(4-fluorophenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one
CID 162649644
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CID 162673978
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CID 11088722
(2R,3S)-7a-methyl-2,3-diphenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 370753
(3S)-3-isopropyl-7a-phenyltetrahydropyrrolo[2,1-b]oxazol-5(6H)-one
CID 16396060
(3S,7aS)-7a-phenyl-3-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 359375
7a-(4-fluorophenyl)spiro[6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazole-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-5-one
CID 57690268
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CID 143302108
(3R,7aR)-7a-(4-fluorophenyl)-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-3,3,4-triphenyl-2-oxa-5-azatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-3,3,4-triphenyl-2-oxa-5-azatricyclo[6.3.0.01,5]undecan-6-one (CID 15442887) is (1S,4R,8R)-3,3,4-triphenyl-2-oxa-5-azatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-3,3,4-triphenyl-2-oxa-5-azatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-3,3,4-triphenyl-2-oxa-5-azatricyclo[6.3.0.01,5]undecan-6-one is O=C1C[C@H]2CCC[C@]23OC(c2ccccc2)(c2ccccc2)[C@@H](c2ccccc2)N13.
What is the InChIKey of (1S,4R,8R)-3,3,4-triphenyl-2-oxa-5-azatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is WWAFFCLJCRQHPR-ARMFNRFLSA-N. The full InChI is InChI=1S/C27H25NO2/c29-24-19-23-17-10-18-26(23)28(24)25(20-11-4-1-5-12-20)27(30-26,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,23,25H,10,17-19H2/t23-,25-,26+/m1/s1.
What are the key properties of (1S,4R,8R)-3,3,4-triphenyl-2-oxa-5-azatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-3,3,4-triphenyl-2-oxa-5-azatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 395.50 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-3,3,4-triphenyl-2-oxa-5-azatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 15442887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).