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

C18H19FN2O3S — CID 9424530

IUPAC(1R,9R)-3-(2-fluorophenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccccc3F)ccc(=O)n1C2
InChIInChI=1S/C18H19FN2O3S/c1-25(23,24)20-9-12-8-13(11-20)18-15(6-7-17(22)21(18)10-12)14-4-2-3-5-16(14)19/h2-7,12-13H,8-11H2,1H3/t12-,13+/m0/s1
InChIKeyNWEDRBQSYFSWGA-QWHCGFSZSA-N
MW362.43 g/mol
LogP2.03
Rot. Bonds2

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

(1R,9R)-3-(2-fluorophenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 9424530) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is (1R,9R)-3-(2-fluorophenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-3-(2-fluorophenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID9424530
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Name(1R,9R)-3-(2-fluorophenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccccc3F)ccc(=O)n1C2
InChIInChI=1S/C18H19FN2O3S/c1-25(23,24)20-9-12-8-13(11-20)18-15(6-7-17(22)21(18)10-12)14-4-2-3-5-16(14)19/h2-7,12-13H,8-11H2,1H3/t12-,13+/m0/s1
InChIKeyNWEDRBQSYFSWGA-QWHCGFSZSA-N
XLogP2.03
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,9S)-11-(benzenesulfonyl)-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162809944
11-(benzenesulfonyl)-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 85006779
3-(2-fluorophenyl)-6-oxo-N-propan-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 85006777
(1R,9S)-11-benzoyl-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 9424512
3-(2-fluorophenyl)-11-[(4-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 85006790
(1R,9S)-3-(2-fluorophenyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 9424514
(1R,9S)-3-(2-fluorophenyl)-11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 9424535
(1R,9R)-N-cyclohexyl-3-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 9424520
(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
3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78454136
(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

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-3-(2-fluorophenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-3-(2-fluorophenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 9424530) is (1R,9R)-3-(2-fluorophenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-3-(2-fluorophenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-3-(2-fluorophenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccccc3F)ccc(=O)n1C2.
What is the InChIKey of (1R,9R)-3-(2-fluorophenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is NWEDRBQSYFSWGA-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c1-25(23,24)20-9-12-8-13(11-20)18-15(6-7-17(22)21(18)10-12)14-4-2-3-5-16(14)19/h2-7,12-13H,8-11H2,1H3/t12-,13+/m0/s1.
What are the key properties of (1R,9R)-3-(2-fluorophenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-3-(2-fluorophenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 362.43 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-3-(2-fluorophenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 9424530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).