N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide

C31H37Cl2F2N5O4 — CID 134307800

About N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134307800) has the molecular formula C31H37Cl2F2N5O4 and a molecular weight of 652.57 g/mol. Its IUPAC name is N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 134307800
• Molecular Formula: C31H37Cl2F2N5O4
• Molecular Weight: 652.57 g/mol
• Exact Mass: 651.22
• IUPAC Name: N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CC1(C)CCCCN1C(=O)CCC(=O)N1Cc2ccc(F)cc2CC1C(=O)NC(CCN)C(=O)Nc1ccc(Cl)c(Cl)c1F
• InChI: InChI=1S/C31H37Cl2F2N5O4/c1-31(2)12-3-4-14-40(31)26(42)10-9-25(41)39-17-18-5-6-20(34)15-19(18)16-24(39)30(44)38-23(11-13-36)29(43)37-22-8-7-21(32)27(33)28(22)35/h5-8,15,23-24H,3-4,9-14,16-17,36H2,1-2H3,(H,37,43)(H,38,44)
• InChIKey: IULOEBWKJYAOJM-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 124.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.57
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134307800) is N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC1(C)CCCCN1C(=O)CCC(=O)N1Cc2ccc(F)cc2CC1C(=O)NC(CCN)C(=O)Nc1ccc(Cl)c(Cl)c1F.

What is the InChIKey of N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is IULOEBWKJYAOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2F2N5O4/c1-31(2)12-3-4-14-40(31)26(42)10-9-25(41)39-17-18-5-6-20(34)15-19(18)16-24(39)30(44)38-23(11-13-36)29(43)37-22-8-7-21(32)27(33)28(22)35/h5-8,15,23-24H,3-4,9-14,16-17,36H2,1-2H3,(H,37,43)(H,38,44).

What are the key properties of N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide?

N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 652.57 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134307800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).