(1R,9S)-11-(benzenesulfonyl)-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H21FN2O3S — CID 162809944

IUPAC(1R,9S)-11-(benzenesulfonyl)-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1ccc(-c2ccccc2F)c2n1C[C@@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H21FN2O3S/c24-21-9-5-4-8-19(21)20-10-11-22(27)26-14-16-12-17(23(20)26)15-25(13-16)30(28,29)18-6-2-1-3-7-18/h1-11,16-17H,12-15H2/t16-,17-/m1/s1
InChIKeyJTFNPWYWRFRWOK-IAGOWNOFSA-N
MW424.50 g/mol
LogP3.46
Rot. Bonds3

About (1R,9S)-11-(benzenesulfonyl)-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(benzenesulfonyl)-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162809944) has the molecular formula C23H21FN2O3S and a molecular weight of 424.50 g/mol. Its IUPAC name is (1R,9S)-11-(benzenesulfonyl)-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(benzenesulfonyl)-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID162809944
Molecular FormulaC23H21FN2O3S
Molecular Weight424.50 g/mol
Exact Mass424.13
IUPAC Name(1R,9S)-11-(benzenesulfonyl)-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1ccc(-c2ccccc2F)c2n1C[C@@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H21FN2O3S/c24-21-9-5-4-8-19(21)20-10-11-22(27)26-14-16-12-17(23(20)26)15-25(13-16)30(28,29)18-6-2-1-3-7-18/h1-11,16-17H,12-15H2/t16-,17-/m1/s1
InChIKeyJTFNPWYWRFRWOK-IAGOWNOFSA-N
XLogP3.46
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

11-(benzenesulfonyl)-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 85006779
(1R,9R)-3-(2-fluorophenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 9424530
(1R,9R)-11-(benzenesulfonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144235
11-(benzenesulfonyl)-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78452336
N-[(1S,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide
CID 162807433
N-[(1S,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]propane-1-sulfonamide
CID 162807514
(1R,9S)-11-benzoyl-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 9424512
11-(benzenesulfonyl)-3-[2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78525081
3-(2-fluorophenyl)-11-[(4-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 85006790
1-[11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-cyclohexylurea
CID 78524937
3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78454136
(1R,9S)-3-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 9424513

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(benzenesulfonyl)-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(benzenesulfonyl)-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162809944) is (1R,9S)-11-(benzenesulfonyl)-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(benzenesulfonyl)-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(benzenesulfonyl)-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1ccc(-c2ccccc2F)c2n1C[C@@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (1R,9S)-11-(benzenesulfonyl)-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is JTFNPWYWRFRWOK-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H21FN2O3S/c24-21-9-5-4-8-19(21)20-10-11-22(27)26-14-16-12-17(23(20)26)15-25(13-16)30(28,29)18-6-2-1-3-7-18/h1-11,16-17H,12-15H2/t16-,17-/m1/s1.
What are the key properties of (1R,9S)-11-(benzenesulfonyl)-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(benzenesulfonyl)-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 424.50 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(benzenesulfonyl)-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162809944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).