(11S)-N-cyclooctyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C26H30FN3O3 — CID 92501296

About (11S)-N-cyclooctyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

(11S)-N-cyclooctyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 92501296) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is (11S)-N-cyclooctyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: (11S)-N-cyclooctyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 92501296
• Molecular Formula: C26H30FN3O3
• Molecular Weight: 451.54 g/mol
• Exact Mass: 451.23
• IUPAC Name: (11S)-N-cyclooctyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: C[C@@]1(C(=O)NC2CCCCCCC2)Cn2c(cc3occc32)C(=O)N1Cc1ccccc1F
• InChI: InChI=1S/C26H30FN3O3/c1-26(25(32)28-19-10-5-3-2-4-6-11-19)17-29-21-13-14-33-23(21)15-22(29)24(31)30(26)16-18-9-7-8-12-20(18)27/h7-9,12-15,19H,2-6,10-11,16-17H2,1H3,(H,28,32)/t26-/m0/s1
• InChIKey: TZFCZZSVYQJIQK-SANMLTNESA-N
• XLogP: 5.02
• TPSA: 67.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.54
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (11S)-N-cyclooctyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The IUPAC name of (11S)-N-cyclooctyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 92501296) is (11S)-N-cyclooctyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

What is the SMILES notation for (11S)-N-cyclooctyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for (11S)-N-cyclooctyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is C[C@@]1(C(=O)NC2CCCCCCC2)Cn2c(cc3occc32)C(=O)N1Cc1ccccc1F.

What is the InChIKey of (11S)-N-cyclooctyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The InChIKey is TZFCZZSVYQJIQK-SANMLTNESA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-26(25(32)28-19-10-5-3-2-4-6-11-19)17-29-21-13-14-33-23(21)15-22(29)24(31)30(26)16-18-9-7-8-12-20(18)27/h7-9,12-15,19H,2-6,10-11,16-17H2,1H3,(H,28,32)/t26-/m0/s1.

What are the key properties of (11S)-N-cyclooctyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

(11S)-N-cyclooctyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 451.54 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-N-cyclooctyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 92501296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).