(1S,4R,8R)-9-[(2-chloro-5-fluorophenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C21H20ClFN2O2 — CID 154816070

IUPAC(1S,4R,8R)-9-[(2-chloro-5-fluorophenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C1C[C@H]2N(Cc3cc(F)ccc3Cl)CC[C@]23OC[C@@H](c2ccccc2)N13
InChIInChI=1S/C21H20ClFN2O2/c22-17-7-6-16(23)10-15(17)12-24-9-8-21-19(24)11-20(26)25(21)18(13-27-21)14-4-2-1-3-5-14/h1-7,10,18-19H,8-9,11-13H2/t18-,19+,21-/m0/s1
InChIKeyYMFSECGCWGNNJM-ZVDOUQERSA-N
MW386.85 g/mol
LogP3.75
Rot. Bonds3

About (1S,4R,8R)-9-[(2-chloro-5-fluorophenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-9-[(2-chloro-5-fluorophenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154816070) has the molecular formula C21H20ClFN2O2 and a molecular weight of 386.85 g/mol. Its IUPAC name is (1S,4R,8R)-9-[(2-chloro-5-fluorophenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-[(2-chloro-5-fluorophenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154816070
Molecular FormulaC21H20ClFN2O2
Molecular Weight386.85 g/mol
Exact Mass386.12
IUPAC Name(1S,4R,8R)-9-[(2-chloro-5-fluorophenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C1C[C@H]2N(Cc3cc(F)ccc3Cl)CC[C@]23OC[C@@H](c2ccccc2)N13
InChIInChI=1S/C21H20ClFN2O2/c22-17-7-6-16(23)10-15(17)12-24-9-8-21-19(24)11-20(26)25(21)18(13-27-21)14-4-2-1-3-5-14/h1-7,10,18-19H,8-9,11-13H2/t18-,19+,21-/m0/s1
InChIKeyYMFSECGCWGNNJM-ZVDOUQERSA-N
XLogP3.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.85
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,4R,8R)-9-[(2-chloro-5-fluorophenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-9-[(2-chloro-5-fluorophenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-[(2-chloro-5-fluorophenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154816070) is (1S,4R,8R)-9-[(2-chloro-5-fluorophenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-9-[(2-chloro-5-fluorophenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-[(2-chloro-5-fluorophenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is O=C1C[C@H]2N(Cc3cc(F)ccc3Cl)CC[C@]23OC[C@@H](c2ccccc2)N13.
What is the InChIKey of (1S,4R,8R)-9-[(2-chloro-5-fluorophenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is YMFSECGCWGNNJM-ZVDOUQERSA-N. The full InChI is InChI=1S/C21H20ClFN2O2/c22-17-7-6-16(23)10-15(17)12-24-9-8-21-19(24)11-20(26)25(21)18(13-27-21)14-4-2-1-3-5-14/h1-7,10,18-19H,8-9,11-13H2/t18-,19+,21-/m0/s1.
What are the key properties of (1S,4R,8R)-9-[(2-chloro-5-fluorophenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-[(2-chloro-5-fluorophenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 386.85 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-[(2-chloro-5-fluorophenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154816070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).