2-[[(1R,9R)-3-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]benzonitrile

C24H20FN3O3S — CID 9424529

IUPAC2-[[(1R,9R)-3-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]benzonitrile
SMILESC1[C@H]2CN(C[C@@H]1C3=C(C=CC(=O)N3C2)C4=CC=CC=C4F)S(=O)(=O)C5=CC=CC=C5C#N
InChIInChI=1S/C24H20FN3O3S/c25-21-7-3-2-6-19(21)20-9-10-23(29)28-14-16-11-18(24(20)28)15-27(13-16)32(30,31)22-8-4-1-5-17(22)12-26/h1-10,16,18H,11,13-15H2/t16-,18+/m0/s1
InChIKeyCBAWWYJRPXJXHK-FUHWJXTLSA-N
MW449.50 g/mol
LogP2.50
Rot. Bonds3

About 2-[[(1R,9R)-3-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]benzonitrile

2-[[(1R,9R)-3-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]benzonitrile (PubChem CID 9424529) has the molecular formula C24H20FN3O3S and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-[[(1R,9R)-3-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name2-[[(1R,9R)-3-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]benzonitrile
PubChem CID9424529
Molecular FormulaC24H20FN3O3S
Molecular Weight449.50 g/mol
Exact Mass449.12
IUPAC Name2-[[(1R,9R)-3-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]benzonitrile
SMILESC1[C@H]2CN(C[C@@H]1C3=C(C=CC(=O)N3C2)C4=CC=CC=C4F)S(=O)(=O)C5=CC=CC=C5C#N
InChIInChI=1S/C24H20FN3O3S/c25-21-7-3-2-6-19(21)20-9-10-23(29)28-14-16-11-18(24(20)28)15-27(13-16)32(30,31)22-8-4-1-5-17(22)12-26/h1-10,16,18H,11,13-15H2/t16-,18+/m0/s1
InChIKeyCBAWWYJRPXJXHK-FUHWJXTLSA-N
XLogP2.50
TPSA89.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity992

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(1R,9R)-3-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,9R)-3-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]benzonitrile?
The IUPAC name of 2-[[(1R,9R)-3-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]benzonitrile (CID 9424529) is 2-[[(1R,9R)-3-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 2-[[(1R,9R)-3-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]benzonitrile?
The canonical SMILES for 2-[[(1R,9R)-3-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]benzonitrile is C1[C@H]2CN(C[C@@H]1C3=C(C=CC(=O)N3C2)C4=CC=CC=C4F)S(=O)(=O)C5=CC=CC=C5C#N.
What is the InChIKey of 2-[[(1R,9R)-3-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]benzonitrile?
The InChIKey is CBAWWYJRPXJXHK-FUHWJXTLSA-N. The full InChI is InChI=1S/C24H20FN3O3S/c25-21-7-3-2-6-19(21)20-9-10-23(29)28-14-16-11-18(24(20)28)15-27(13-16)32(30,31)22-8-4-1-5-17(22)12-26/h1-10,16,18H,11,13-15H2/t16-,18+/m0/s1.
What are the key properties of 2-[[(1R,9R)-3-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]benzonitrile?
2-[[(1R,9R)-3-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]benzonitrile has a molecular weight of 449.50 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,9R)-3-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 9424529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).