trans-(1S,3R)-1-fluoro-3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid

C26H28F2N4O3 — CID 168754586

About trans-(1S,3R)-1-fluoro-3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid

trans-(1S,3R)-1-fluoro-3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid (PubChem CID 168754586) has the molecular formula C26H28F2N4O3 and a molecular weight of 482.53 g/mol. Its IUPAC name is trans-(1S,3R)-1-fluoro-3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3R)-1-fluoro-3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid
• PubChem CID: 168754586
• Molecular Formula: C26H28F2N4O3
• Molecular Weight: 482.53 g/mol
• Exact Mass: 482.21
• IUPAC Name: trans-(1S,3R)-1-fluoro-3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid
• SMILES: COCC(C)(C)c1c([C@@H]2CC[C@@](F)(C(=O)O)C2)c2nc3[nH]ncc3cc2n1-c1ccc(F)c(C)c1
• InChI: InChI=1S/C26H28F2N4O3/c1-14-9-17(5-6-18(14)27)32-19-10-16-12-29-31-23(16)30-21(19)20(22(32)25(2,3)13-35-4)15-7-8-26(28,11-15)24(33)34/h5-6,9-10,12,15H,7-8,11,13H2,1-4H3,(H,33,34)(H,29,30,31)/t15-,26+/m1/s1
• InChIKey: FVOZSLXIIDLXAN-WZQKQDCOSA-N
• XLogP: 5.33
• TPSA: 93.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.53
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1-fluoro-3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid?

The IUPAC name of trans-(1S,3R)-1-fluoro-3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid (CID 168754586) is trans-(1S,3R)-1-fluoro-3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3R)-1-fluoro-3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3R)-1-fluoro-3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid is COCC(C)(C)c1c([C@@H]2CC[C@@](F)(C(=O)O)C2)c2nc3[nH]ncc3cc2n1-c1ccc(F)c(C)c1.

What is the InChIKey of trans-(1S,3R)-1-fluoro-3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid?

The InChIKey is FVOZSLXIIDLXAN-WZQKQDCOSA-N. The full InChI is InChI=1S/C26H28F2N4O3/c1-14-9-17(5-6-18(14)27)32-19-10-16-12-29-31-23(16)30-21(19)20(22(32)25(2,3)13-35-4)15-7-8-26(28,11-15)24(33)34/h5-6,9-10,12,15H,7-8,11,13H2,1-4H3,(H,33,34)(H,29,30,31)/t15-,26+/m1/s1.

What are the key properties of trans-(1S,3R)-1-fluoro-3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid?

trans-(1S,3R)-1-fluoro-3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid has a molecular weight of 482.53 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-1-fluoro-3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 168754586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).