(1R,4R,10R,14S)-4-benzyl-16-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid

C32H37FN6O7S — CID 155971448

About (1R,4R,10R,14S)-4-benzyl-16-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid

(1R,4R,10R,14S)-4-benzyl-16-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid (PubChem CID 155971448) has the molecular formula C32H37FN6O7S and a molecular weight of 668.75 g/mol. Its IUPAC name is (1R,4R,10R,14S)-4-benzyl-16-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid.

Molecular Properties

• Compound Name: (1R,4R,10R,14S)-4-benzyl-16-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid
• PubChem CID: 155971448
• Molecular Formula: C32H37FN6O7S
• Molecular Weight: 668.75 g/mol
• Exact Mass: 668.24
• IUPAC Name: (1R,4R,10R,14S)-4-benzyl-16-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid
• SMILES: C[C@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CN(Cc3nc(-c4ccc(F)cc4)cs3)C[C@H](CNC1=O)O2.O=CO
• InChI: InChI=1S/C31H35FN6O5S.CH2O2/c1-19-29(40)33-13-23-14-38(17-28-35-25(18-44-28)21-8-10-22(32)11-9-21)15-26(43-23)30(41)36-24(12-20-6-4-3-5-7-20)31(42)37(2)16-27(39)34-19;2-1-3/h3-11,18-19,23-24,26H,12-17H2,1-2H3,(H,33,40)(H,34,39)(H,36,41);1H,(H,2,3)/t19-,23+,24-,26-;/m1./s1
• InChIKey: IMNIWUUVIZRRCW-ZWFJTZKQSA-N
• XLogP: 1.04
• TPSA: 170.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.75
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,4R,10R,14S)-4-benzyl-16-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid?

The IUPAC name of (1R,4R,10R,14S)-4-benzyl-16-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid (CID 155971448) is (1R,4R,10R,14S)-4-benzyl-16-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid.

What is the SMILES notation for (1R,4R,10R,14S)-4-benzyl-16-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid?

The canonical SMILES for (1R,4R,10R,14S)-4-benzyl-16-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid is C[C@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CN(Cc3nc(-c4ccc(F)cc4)cs3)C[C@H](CNC1=O)O2.O=CO.

What is the InChIKey of (1R,4R,10R,14S)-4-benzyl-16-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid?

The InChIKey is IMNIWUUVIZRRCW-ZWFJTZKQSA-N. The full InChI is InChI=1S/C31H35FN6O5S.CH2O2/c1-19-29(40)33-13-23-14-38(17-28-35-25(18-44-28)21-8-10-22(32)11-9-21)15-26(43-23)30(41)36-24(12-20-6-4-3-5-7-20)31(42)37(2)16-27(39)34-19;2-1-3/h3-11,18-19,23-24,26H,12-17H2,1-2H3,(H,33,40)(H,34,39)(H,36,41);1H,(H,2,3)/t19-,23+,24-,26-;/m1./s1.

What are the key properties of (1R,4R,10R,14S)-4-benzyl-16-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid?

(1R,4R,10R,14S)-4-benzyl-16-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid has a molecular weight of 668.75 g/mol, XLogP of 1.04, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,10R,14S)-4-benzyl-16-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid is sourced from PubChem (CID 155971448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).