(1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;hydrochloride

C25H31ClF2N4O3 — CID 118252513

About (1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;hydrochloride

(1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;hydrochloride (PubChem CID 118252513) has the molecular formula C25H31ClF2N4O3 and a molecular weight of 509.00 g/mol. Its IUPAC name is (1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;hydrochloride
• PubChem CID: 118252513
• Molecular Formula: C25H31ClF2N4O3
• Molecular Weight: 509.00 g/mol
• Exact Mass: 508.21
• IUPAC Name: (1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;hydrochloride
• SMILES: CNC(C)C(=O)NC(C(=O)N1CCc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C(C)C.Cl
• InChI: InChI=1S/C25H30F2N4O3.ClH/c1-14(2)20(29-23(32)15(3)28-4)25(34)31-13-12-16-8-5-6-9-17(16)22(31)24(33)30-21-18(26)10-7-11-19(21)27;/h5-11,14-15,20,22,28H,12-13H2,1-4H3,(H,29,32)(H,30,33);1H/t15?,20?,22-;/m0./s1
• InChIKey: FYDXYOIGKXBIHS-DSWLGPSUSA-N
• XLogP: 3.20
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.00
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;hydrochloride?

The IUPAC name of (1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;hydrochloride (CID 118252513) is (1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;hydrochloride.

What is the SMILES notation for (1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;hydrochloride?

The canonical SMILES for (1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;hydrochloride is CNC(C)C(=O)NC(C(=O)N1CCc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C(C)C.Cl.

What is the InChIKey of (1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;hydrochloride?

The InChIKey is FYDXYOIGKXBIHS-DSWLGPSUSA-N. The full InChI is InChI=1S/C25H30F2N4O3.ClH/c1-14(2)20(29-23(32)15(3)28-4)25(34)31-13-12-16-8-5-6-9-17(16)22(31)24(33)30-21-18(26)10-7-11-19(21)27;/h5-11,14-15,20,22,28H,12-13H2,1-4H3,(H,29,32)(H,30,33);1H/t15?,20?,22-;/m0./s1.

What are the key properties of (1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;hydrochloride?

(1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;hydrochloride has a molecular weight of 509.00 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;hydrochloride is sourced from PubChem (CID 118252513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).