(6S)-9-benzylsulfonyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

C19H19FN2O4S — CID 100651181

About (6S)-9-benzylsulfonyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

(6S)-9-benzylsulfonyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 100651181) has the molecular formula C19H19FN2O4S and a molecular weight of 390.44 g/mol. Its IUPAC name is (6S)-9-benzylsulfonyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.

Molecular Properties

• Compound Name: (6S)-9-benzylsulfonyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
• PubChem CID: 100651181
• Molecular Formula: C19H19FN2O4S
• Molecular Weight: 390.44 g/mol
• Exact Mass: 390.10
• IUPAC Name: (6S)-9-benzylsulfonyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
• SMILES: O=C1OC[C@@H]2CCN(S(=O)(=O)Cc3ccccc3)Cc3ccc(F)cc3N12
• InChI: InChI=1S/C19H19FN2O4S/c20-16-7-6-15-11-21(27(24,25)13-14-4-2-1-3-5-14)9-8-17-12-26-19(23)22(17)18(15)10-16/h1-7,10,17H,8-9,11-13H2/t17-/m0/s1
• InChIKey: CPUONOCYHFAEKD-KRWDZBQOSA-N
• XLogP: 2.89
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.44
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6S)-9-benzylsulfonyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

The IUPAC name of (6S)-9-benzylsulfonyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 100651181) is (6S)-9-benzylsulfonyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.

What is the SMILES notation for (6S)-9-benzylsulfonyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

The canonical SMILES for (6S)-9-benzylsulfonyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is O=C1OC[C@@H]2CCN(S(=O)(=O)Cc3ccccc3)Cc3ccc(F)cc3N12.

What is the InChIKey of (6S)-9-benzylsulfonyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

The InChIKey is CPUONOCYHFAEKD-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19FN2O4S/c20-16-7-6-15-11-21(27(24,25)13-14-4-2-1-3-5-14)9-8-17-12-26-19(23)22(17)18(15)10-16/h1-7,10,17H,8-9,11-13H2/t17-/m0/s1.

What are the key properties of (6S)-9-benzylsulfonyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

(6S)-9-benzylsulfonyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one has a molecular weight of 390.44 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-9-benzylsulfonyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is sourced from PubChem (CID 100651181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).