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

C17H17F3N2O3 — CID 154815820

IUPAC(1S,8R)-9-[2-[4-(trifluoromethyl)phenyl]acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1CC[C@@]23OCCN2C(=O)C[C@@H]13
InChIInChI=1S/C17H17F3N2O3/c18-17(19,20)12-3-1-11(2-4-12)9-14(23)21-6-5-16-13(21)10-15(24)22(16)7-8-25-16/h1-4,13H,5-10H2/t13-,16+/m1/s1
InChIKeyRPKKFDXNNFOYRS-CJNGLKHVSA-N
MW354.33 g/mol
LogP1.81
Rot. Bonds2

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

(1S,8R)-9-[2-[4-(trifluoromethyl)phenyl]acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154815820) has the molecular formula C17H17F3N2O3 and a molecular weight of 354.33 g/mol. Its IUPAC name is (1S,8R)-9-[2-[4-(trifluoromethyl)phenyl]acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,8R)-9-[2-[4-(trifluoromethyl)phenyl]acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154815820
Molecular FormulaC17H17F3N2O3
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC Name(1S,8R)-9-[2-[4-(trifluoromethyl)phenyl]acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1CC[C@@]23OCCN2C(=O)C[C@@H]13
InChIInChI=1S/C17H17F3N2O3/c18-17(19,20)12-3-1-11(2-4-12)9-14(23)21-6-5-16-13(21)10-15(24)22(16)7-8-25-16/h1-4,13H,5-10H2/t13-,16+/m1/s1
InChIKeyRPKKFDXNNFOYRS-CJNGLKHVSA-N
XLogP1.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-9-[2-[4-(trifluoromethyl)phenyl]acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,8R)-9-[2-[4-(trifluoromethyl)phenyl]acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154815820) is (1S,8R)-9-[2-[4-(trifluoromethyl)phenyl]acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,8R)-9-[2-[4-(trifluoromethyl)phenyl]acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,8R)-9-[2-[4-(trifluoromethyl)phenyl]acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is O=C(Cc1ccc(C(F)(F)F)cc1)N1CC[C@@]23OCCN2C(=O)C[C@@H]13.
What is the InChIKey of (1S,8R)-9-[2-[4-(trifluoromethyl)phenyl]acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is RPKKFDXNNFOYRS-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H17F3N2O3/c18-17(19,20)12-3-1-11(2-4-12)9-14(23)21-6-5-16-13(21)10-15(24)22(16)7-8-25-16/h1-4,13H,5-10H2/t13-,16+/m1/s1.
What are the key properties of (1S,8R)-9-[2-[4-(trifluoromethyl)phenyl]acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,8R)-9-[2-[4-(trifluoromethyl)phenyl]acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 354.33 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-9-[2-[4-(trifluoromethyl)phenyl]acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154815820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).