(1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C26H28FN3O3S — CID 162796348

About (1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162796348) has the molecular formula C26H28FN3O3S and a molecular weight of 481.59 g/mol. Its IUPAC name is (1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 162796348
• Molecular Formula: C26H28FN3O3S
• Molecular Weight: 481.59 g/mol
• Exact Mass: 481.18
• IUPAC Name: (1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CN(C)Cc1ccccc1-c1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(S(=O)(=O)c2ccc(F)cc2)C1
• InChI: InChI=1S/C26H28FN3O3S/c1-28(2)16-19-5-3-4-6-23(19)24-11-12-25-20-13-18(15-30(25)26(24)31)14-29(17-20)34(32,33)22-9-7-21(27)8-10-22/h3-12,18,20H,13-17H2,1-2H3/t18-,20-/m1/s1
• InChIKey: QJBMIXMUVDUPOA-UYAOXDASSA-N
• XLogP: 3.52
• TPSA: 62.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.59
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162796348) is (1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN(C)Cc1ccccc1-c1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(S(=O)(=O)c2ccc(F)cc2)C1.

What is the InChIKey of (1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is QJBMIXMUVDUPOA-UYAOXDASSA-N. The full InChI is InChI=1S/C26H28FN3O3S/c1-28(2)16-19-5-3-4-6-23(19)24-11-12-25-20-13-18(15-30(25)26(24)31)14-29(17-20)34(32,33)22-9-7-21(27)8-10-22/h3-12,18,20H,13-17H2,1-2H3/t18-,20-/m1/s1.

What are the key properties of (1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 481.59 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162796348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).