(1S,4R,6R,14S,18R)-10,10-difluoro-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

C32H41F3N4O8 — CID 154560125

About (1S,4R,6R,14S,18R)-10,10-difluoro-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

(1S,4R,6R,14S,18R)-10,10-difluoro-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (PubChem CID 154560125) has the molecular formula C32H41F3N4O8 and a molecular weight of 666.69 g/mol. Its IUPAC name is (1S,4R,6R,14S,18R)-10,10-difluoro-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6R,14S,18R)-10,10-difluoro-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
• PubChem CID: 154560125
• Molecular Formula: C32H41F3N4O8
• Molecular Weight: 666.69 g/mol
• Exact Mass: 666.29
• IUPAC Name: (1S,4R,6R,14S,18R)-10,10-difluoro-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)CCC[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
• InChI: InChI=1S/C32H41F3N4O8/c1-30(2,3)47-28(44)36-23-10-6-12-31(34,35)11-5-8-19-14-32(19,27(42)43)37-25(40)24-13-20(16-39(24)26(23)41)46-29(45)38-15-18-7-4-9-22(33)21(18)17-38/h4,7,9,19-20,23-24H,5-6,8,10-17H2,1-3H3,(H,36,44)(H,37,40)(H,42,43)/t19-,20-,23+,24+,32-/m1/s1
• InChIKey: ZZEPYFWSEFAJEH-BSYKTYROSA-N
• XLogP: 4.09
• TPSA: 154.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.69
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,14S,18R)-10,10-difluoro-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The IUPAC name of (1S,4R,6R,14S,18R)-10,10-difluoro-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (CID 154560125) is (1S,4R,6R,14S,18R)-10,10-difluoro-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6R,14S,18R)-10,10-difluoro-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The canonical SMILES for (1S,4R,6R,14S,18R)-10,10-difluoro-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)CCC[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.

What is the InChIKey of (1S,4R,6R,14S,18R)-10,10-difluoro-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The InChIKey is ZZEPYFWSEFAJEH-BSYKTYROSA-N. The full InChI is InChI=1S/C32H41F3N4O8/c1-30(2,3)47-28(44)36-23-10-6-12-31(34,35)11-5-8-19-14-32(19,27(42)43)37-25(40)24-13-20(16-39(24)26(23)41)46-29(45)38-15-18-7-4-9-22(33)21(18)17-38/h4,7,9,19-20,23-24H,5-6,8,10-17H2,1-3H3,(H,36,44)(H,37,40)(H,42,43)/t19-,20-,23+,24+,32-/m1/s1.

What are the key properties of (1S,4R,6R,14S,18R)-10,10-difluoro-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

(1S,4R,6R,14S,18R)-10,10-difluoro-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid has a molecular weight of 666.69 g/mol, XLogP of 4.09, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,14S,18R)-10,10-difluoro-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is sourced from PubChem (CID 154560125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).