(1S,7R)-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one

C15H13F3N2O2 — CID 91170027

IUPAC(1S,7R)-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one
SMILESO=c1n(-c2cccc(C(F)(F)F)c2)c(O)c2n1[C@H]1CC[C@@H]2C1
InChIInChI=1S/C15H13F3N2O2/c16-15(17,18)9-2-1-3-10(7-9)20-13(21)12-8-4-5-11(6-8)19(12)14(20)22/h1-3,7-8,11,21H,4-6H2/t8-,11+/m1/s1
InChIKeyHMVWXFUNBBEUBL-KCJUWKMLSA-N
MW310.28 g/mol
LogP3.19
Rot. Bonds1

About (1S,7R)-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one

(1S,7R)-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one (PubChem CID 91170027) has the molecular formula C15H13F3N2O2 and a molecular weight of 310.28 g/mol. Its IUPAC name is (1S,7R)-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one.

Molecular Properties

Compound Name(1S,7R)-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one
PubChem CID91170027
Molecular FormulaC15H13F3N2O2
Molecular Weight310.28 g/mol
Exact Mass310.09
IUPAC Name(1S,7R)-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one
SMILESO=c1n(-c2cccc(C(F)(F)F)c2)c(O)c2n1[C@H]1CC[C@@H]2C1
InChIInChI=1S/C15H13F3N2O2/c16-15(17,18)9-2-1-3-10(7-9)20-13(21)12-8-4-5-11(6-8)19(12)14(20)22/h1-3,7-8,11,21H,4-6H2/t8-,11+/m1/s1
InChIKeyHMVWXFUNBBEUBL-KCJUWKMLSA-N
XLogP3.19
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one
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CID 90739298
(7R)-8-[2-(fluoromethyl)benzoyl]-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91471200
(1S,7R)-4-(4-fluoronaphthalen-1-yl)-5-hydroxy-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one
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(7R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90937431
7-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane
CID 123494904
2-[3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane
CID 22337678
1-[(1R,7S)-3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone
CID 91009974
(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69106201
9-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one
CID 62713403
(1R,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21239547
(1S,7S,8R)-8-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91144651

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The IUPAC name of (1S,7R)-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one (CID 91170027) is (1S,7R)-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one.
What is the SMILES notation for (1S,7R)-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The canonical SMILES for (1S,7R)-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one is O=c1n(-c2cccc(C(F)(F)F)c2)c(O)c2n1[C@H]1CC[C@@H]2C1.
What is the InChIKey of (1S,7R)-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The InChIKey is HMVWXFUNBBEUBL-KCJUWKMLSA-N. The full InChI is InChI=1S/C15H13F3N2O2/c16-15(17,18)9-2-1-3-10(7-9)20-13(21)12-8-4-5-11(6-8)19(12)14(20)22/h1-3,7-8,11,21H,4-6H2/t8-,11+/m1/s1.
What are the key properties of (1S,7R)-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one?
(1S,7R)-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one has a molecular weight of 310.28 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one is sourced from PubChem (CID 91170027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).