(1S,3S,8R)-3-phenyl-9-(4,4,4-trifluorobutanoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C18H19F3N2O3 — CID 154816289

IUPAC(1S,3S,8R)-3-phenyl-9-(4,4,4-trifluorobutanoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C(CCC(F)(F)F)N1CC[C@@]23O[C@@H](c4ccccc4)CN2C(=O)C[C@@H]13
InChIInChI=1S/C18H19F3N2O3/c19-18(20,21)7-6-15(24)22-9-8-17-14(22)10-16(25)23(17)11-13(26-17)12-4-2-1-3-5-12/h1-5,13-14H,6-11H2/t13-,14-,17+/m1/s1
InChIKeyDUYPGIWXOVPVLU-CPUCHLNUSA-N
MW368.36 g/mol
LogP2.63
Rot. Bonds3

About (1S,3S,8R)-3-phenyl-9-(4,4,4-trifluorobutanoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,3S,8R)-3-phenyl-9-(4,4,4-trifluorobutanoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154816289) has the molecular formula C18H19F3N2O3 and a molecular weight of 368.36 g/mol. Its IUPAC name is (1S,3S,8R)-3-phenyl-9-(4,4,4-trifluorobutanoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,3S,8R)-3-phenyl-9-(4,4,4-trifluorobutanoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154816289
Molecular FormulaC18H19F3N2O3
Molecular Weight368.36 g/mol
Exact Mass368.13
IUPAC Name(1S,3S,8R)-3-phenyl-9-(4,4,4-trifluorobutanoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C(CCC(F)(F)F)N1CC[C@@]23O[C@@H](c4ccccc4)CN2C(=O)C[C@@H]13
InChIInChI=1S/C18H19F3N2O3/c19-18(20,21)7-6-15(24)22-9-8-17-14(22)10-16(25)23(17)11-13(26-17)12-4-2-1-3-5-12/h1-5,13-14H,6-11H2/t13-,14-,17+/m1/s1
InChIKeyDUYPGIWXOVPVLU-CPUCHLNUSA-N
XLogP2.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3S,8R)-3-phenyl-9-(4,4,4-trifluorobutanoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Related Compounds

(1S,3S,8R)-3-phenyl-9-(2-pyridin-3-ylacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154816819
(1S,3R,8R)-9-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155509250
(1S,3S,8R)-9-(4-hydroxy-1-methylpiperidine-4-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154821088
methyl 3-[(1S,3S,8R)-6-oxo-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate
CID 154820807
(1S,3S,8R)-9-(5-hydroxypyridine-2-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155500999
(1S,3S,8R)-9-(1-methylimidazole-4-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155492728
(1S,3S,8R)-9-(4-chloro-1-methylpyrrole-2-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822266
(1S,3R,8R)-9-(4-chloro-3-methylbenzoyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155499753
(1S,3S,8R)-9-(1,5-dimethylpyrazole-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154821983
(1S,3S,8R)-3-phenyl-9-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154820696
(1S,3R,8R)-9-(3-chloro-5-methoxybenzoyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155496327
(1S,3S,8R)-9-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154821930

Frequently Asked Questions

What is the IUPAC name of (1S,3S,8R)-3-phenyl-9-(4,4,4-trifluorobutanoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,3S,8R)-3-phenyl-9-(4,4,4-trifluorobutanoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154816289) is (1S,3S,8R)-3-phenyl-9-(4,4,4-trifluorobutanoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,3S,8R)-3-phenyl-9-(4,4,4-trifluorobutanoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,3S,8R)-3-phenyl-9-(4,4,4-trifluorobutanoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is O=C(CCC(F)(F)F)N1CC[C@@]23O[C@@H](c4ccccc4)CN2C(=O)C[C@@H]13.
What is the InChIKey of (1S,3S,8R)-3-phenyl-9-(4,4,4-trifluorobutanoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is DUYPGIWXOVPVLU-CPUCHLNUSA-N. The full InChI is InChI=1S/C18H19F3N2O3/c19-18(20,21)7-6-15(24)22-9-8-17-14(22)10-16(25)23(17)11-13(26-17)12-4-2-1-3-5-12/h1-5,13-14H,6-11H2/t13-,14-,17+/m1/s1.
What are the key properties of (1S,3S,8R)-3-phenyl-9-(4,4,4-trifluorobutanoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,3S,8R)-3-phenyl-9-(4,4,4-trifluorobutanoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 368.36 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8R)-3-phenyl-9-(4,4,4-trifluorobutanoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154816289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).