1-propylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H23F3N2O4S — CID 175883766

IUPAC1-propylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCCS(=O)(=O)C12CNCC(Cn3c1ccc(-c1ccc(OC(F)(F)F)cc1)c3=O)C2
InChIInChI=1S/C21H23F3N2O4S/c1-2-9-31(28,29)20-10-14(11-25-13-20)12-26-18(20)8-7-17(19(26)27)15-3-5-16(6-4-15)30-21(22,23)24/h3-8,14,25H,2,9-13H2,1H3
InChIKeyLGSBUEQAWSNSSB-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.06
Rot. Bonds5

About 1-propylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

1-propylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175883766) has the molecular formula C21H23F3N2O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is 1-propylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name1-propylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID175883766
Molecular FormulaC21H23F3N2O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC Name1-propylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCCS(=O)(=O)C12CNCC(Cn3c1ccc(-c1ccc(OC(F)(F)F)cc1)c3=O)C2
InChIInChI=1S/C21H23F3N2O4S/c1-2-9-31(28,29)20-10-14(11-25-13-20)12-26-18(20)8-7-17(19(26)27)15-3-5-16(6-4-15)30-21(22,23)24/h3-8,14,25H,2,9-13H2,1H3
InChIKeyLGSBUEQAWSNSSB-UHFFFAOYSA-N
XLogP3.06
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,9R)-11-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11912434
11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78523004
(1R,9R)-11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7674748
1-(pyrazine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175883753
(1R,9S)-11-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40533537
(1R,9R)-11-[(2-hydroxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7674757
(1S,9S)-11-(oxan-4-yl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163172946
(1R,9S)-11-[[4-(dimethylamino)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7051807
(1R,9S)-6-oxo-N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163097410
(1R,9R)-11-(thiophene-2-carbonyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163031932
(1R,9S)-5-(4-methoxyphenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162862050
4-[(1R,9R)-6-oxo-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile
CID 162807610

Frequently Asked Questions

What is the IUPAC name of 1-propylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 1-propylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175883766) is 1-propylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 1-propylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 1-propylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCCS(=O)(=O)C12CNCC(Cn3c1ccc(-c1ccc(OC(F)(F)F)cc1)c3=O)C2.
What is the InChIKey of 1-propylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is LGSBUEQAWSNSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4S/c1-2-9-31(28,29)20-10-14(11-25-13-20)12-26-18(20)8-7-17(19(26)27)15-3-5-16(6-4-15)30-21(22,23)24/h3-8,14,25H,2,9-13H2,1H3.
What are the key properties of 1-propylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
1-propylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 456.49 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175883766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).