(1R,2R,9R)-11-[3-(trifluoromethyl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C19H21F3N2O2 — CID 110194948

IUPAC(1R,2R,9R)-11-[3-(trifluoromethyl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(c1cccc(C(F)(F)F)c1)N1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2
InChIInChI=1S/C19H21F3N2O2/c20-19(21,22)15-4-1-3-13(8-15)18(26)23-9-12-7-14(11-23)16-5-2-6-17(25)24(16)10-12/h1,3-4,8,12,14,16H,2,5-7,9-11H2/t12-,14-,16-/m1/s1
InChIKeyJZPKSTBOCNITKW-XNRPHZJLSA-N
MW366.38 g/mol
LogP3.18
Rot. Bonds1

About (1R,2R,9R)-11-[3-(trifluoromethyl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2R,9R)-11-[3-(trifluoromethyl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 110194948) has the molecular formula C19H21F3N2O2 and a molecular weight of 366.38 g/mol. Its IUPAC name is (1R,2R,9R)-11-[3-(trifluoromethyl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2R,9R)-11-[3-(trifluoromethyl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID110194948
Molecular FormulaC19H21F3N2O2
Molecular Weight366.38 g/mol
Exact Mass366.16
IUPAC Name(1R,2R,9R)-11-[3-(trifluoromethyl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(c1cccc(C(F)(F)F)c1)N1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2
InChIInChI=1S/C19H21F3N2O2/c20-19(21,22)15-4-1-3-13(8-15)18(26)23-9-12-7-14(11-23)16-5-2-6-17(25)24(16)10-12/h1,3-4,8,12,14,16H,2,5-7,9-11H2/t12-,14-,16-/m1/s1
InChIKeyJZPKSTBOCNITKW-XNRPHZJLSA-N
XLogP3.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-[3-(trifluoromethyl)phenyl]methanone
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[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
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6-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl)-4H-1,4-benzoxazin-3-one
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(4aR,9aR)-5-methyl-1-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R)-11-[3-(trifluoromethyl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2R,9R)-11-[3-(trifluoromethyl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 110194948) is (1R,2R,9R)-11-[3-(trifluoromethyl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2R,9R)-11-[3-(trifluoromethyl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2R,9R)-11-[3-(trifluoromethyl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C(c1cccc(C(F)(F)F)c1)N1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2.
What is the InChIKey of (1R,2R,9R)-11-[3-(trifluoromethyl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is JZPKSTBOCNITKW-XNRPHZJLSA-N. The full InChI is InChI=1S/C19H21F3N2O2/c20-19(21,22)15-4-1-3-13(8-15)18(26)23-9-12-7-14(11-23)16-5-2-6-17(25)24(16)10-12/h1,3-4,8,12,14,16H,2,5-7,9-11H2/t12-,14-,16-/m1/s1.
What are the key properties of (1R,2R,9R)-11-[3-(trifluoromethyl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2R,9R)-11-[3-(trifluoromethyl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 366.38 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9R)-11-[3-(trifluoromethyl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 110194948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).