5-[7-fluoro-6-[[2-[(1S)-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-3-carbonyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid

C29H27F4N5O5 — CID 178029741

About 5-[7-fluoro-6-[[2-[(1S)-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-3-carbonyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid

5-[7-fluoro-6-[[2-[(1S)-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-3-carbonyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid (PubChem CID 178029741) has the molecular formula C29H27F4N5O5 and a molecular weight of 601.56 g/mol. Its IUPAC name is 5-[7-fluoro-6-[[2-[(1S)-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-3-carbonyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[7-fluoro-6-[[2-[(1S)-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-3-carbonyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid
• PubChem CID: 178029741
• Molecular Formula: C29H27F4N5O5
• Molecular Weight: 601.56 g/mol
• Exact Mass: 601.19
• IUPAC Name: 5-[7-fluoro-6-[[2-[(1S)-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-3-carbonyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid
• SMILES: C[C@H]1c2ccc(C(F)(F)F)cc2CCN1C(=O)CNc1cc2cc(C(=O)N3CCN(C(=O)O)C4CC43)[nH]c(=O)c2cc1F
• InChI: InChI=1S/C29H27F4N5O5/c1-14-18-3-2-17(29(31,32)33)8-15(18)4-5-36(14)25(39)13-34-21-9-16-10-22(35-26(40)19(16)11-20(21)30)27(41)37-6-7-38(28(42)43)24-12-23(24)37/h2-3,8-11,14,23-24,34H,4-7,12-13H2,1H3,(H,35,40)(H,42,43)/t14-,23?,24?/m0/s1
• InChIKey: RLMGONJGPWNJHA-SMTYRMSJSA-N
• XLogP: 3.82
• TPSA: 126.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.56
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[7-fluoro-6-[[2-[(1S)-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-3-carbonyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid?

The IUPAC name of 5-[7-fluoro-6-[[2-[(1S)-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-3-carbonyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid (CID 178029741) is 5-[7-fluoro-6-[[2-[(1S)-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-3-carbonyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid.

What is the SMILES notation for 5-[7-fluoro-6-[[2-[(1S)-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-3-carbonyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid?

The canonical SMILES for 5-[7-fluoro-6-[[2-[(1S)-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-3-carbonyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid is C[C@H]1c2ccc(C(F)(F)F)cc2CCN1C(=O)CNc1cc2cc(C(=O)N3CCN(C(=O)O)C4CC43)[nH]c(=O)c2cc1F.

What is the InChIKey of 5-[7-fluoro-6-[[2-[(1S)-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-3-carbonyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid?

The InChIKey is RLMGONJGPWNJHA-SMTYRMSJSA-N. The full InChI is InChI=1S/C29H27F4N5O5/c1-14-18-3-2-17(29(31,32)33)8-15(18)4-5-36(14)25(39)13-34-21-9-16-10-22(35-26(40)19(16)11-20(21)30)27(41)37-6-7-38(28(42)43)24-12-23(24)37/h2-3,8-11,14,23-24,34H,4-7,12-13H2,1H3,(H,35,40)(H,42,43)/t14-,23?,24?/m0/s1.

What are the key properties of 5-[7-fluoro-6-[[2-[(1S)-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-3-carbonyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid?

5-[7-fluoro-6-[[2-[(1S)-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-3-carbonyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid has a molecular weight of 601.56 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-fluoro-6-[[2-[(1S)-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-3-carbonyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid is sourced from PubChem (CID 178029741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).