1-[6-[4-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-fluoro-5-methylanilino]-2-azaspiro[3.3]heptan-2-yl]propan-1-one;3-[(3S)-3-ethyl-8-oxo-4-propyl-3,6-dihydro-2H-pyrrolo[3,4-g][1,4]benzoxazin-7-yl]piperidine-2,6-dione

C51H64F3N7O5 — CID 170728184

About 1-[6-[4-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-fluoro-5-methylanilino]-2-azaspiro[3.3]heptan-2-yl]propan-1-one;3-[(3S)-3-ethyl-8-oxo-4-propyl-3,6-dihydro-2H-pyrrolo[3,4-g][1,4]benzoxazin-7-yl]piperidine-2,6-dione

1-[6-[4-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-fluoro-5-methylanilino]-2-azaspiro[3.3]heptan-2-yl]propan-1-one;3-[(3S)-3-ethyl-8-oxo-4-propyl-3,6-dihydro-2H-pyrrolo[3,4-g][1,4]benzoxazin-7-yl]piperidine-2,6-dione (PubChem CID 170728184) has the molecular formula C51H64F3N7O5 and a molecular weight of 912.11 g/mol. Its IUPAC name is 1-[6-[4-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-fluoro-5-methylanilino]-2-azaspiro[3.3]heptan-2-yl]propan-1-one;3-[(3S)-3-ethyl-8-oxo-4-propyl-3,6-dihydro-2H-pyrrolo[3,4-g][1,4]benzoxazin-7-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 1-[6-[4-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-fluoro-5-methylanilino]-2-azaspiro[3.3]heptan-2-yl]propan-1-one;3-[(3S)-3-ethyl-8-oxo-4-propyl-3,6-dihydro-2H-pyrrolo[3,4-g][1,4]benzoxazin-7-yl]piperidine-2,6-dione
• PubChem CID: 170728184
• Molecular Formula: C51H64F3N7O5
• Molecular Weight: 912.11 g/mol
• Exact Mass: 911.49
• IUPAC Name: 1-[6-[4-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-fluoro-5-methylanilino]-2-azaspiro[3.3]heptan-2-yl]propan-1-one;3-[(3S)-3-ethyl-8-oxo-4-propyl-3,6-dihydro-2H-pyrrolo[3,4-g][1,4]benzoxazin-7-yl]piperidine-2,6-dione
• SMILES: C=Cc1c(NC)ccc2c1CC(C)N(CC(F)F)[C@@H]2c1c(C)cc(NC2CC3(C2)CN(C(=O)CC)C3)cc1F.CCCN1c2cc3c(cc2OC[C@@H]1CC)C(=O)N(C1CCC(=O)NC1=O)C3
• InChI: InChI=1S/C31H39F3N4O.C20H25N3O4/c1-6-22-24-11-19(4)38(15-27(33)34)30(23(24)8-9-26(22)35-5)29-18(3)10-20(12-25(29)32)36-21-13-31(14-21)16-37(17-31)28(39)7-2;1-3-7-22-13(4-2)11-27-17-9-14-12(8-16(17)22)10-23(20(14)26)15-5-6-18(24)21-19(15)25/h6,8-10,12,19,21,27,30,35-36H,1,7,11,13-17H2,2-5H3;8-9,13,15H,3-7,10-11H2,1-2H3,(H,21,24,25)/t19?,30-;13-,15?/m00/s1
• InChIKey: OIXWTSRDJSJEAM-KGFZIXDHSA-N
• XLogP: 8.07
• TPSA: 126.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.11
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-fluoro-5-methylanilino]-2-azaspiro[3.3]heptan-2-yl]propan-1-one;3-[(3S)-3-ethyl-8-oxo-4-propyl-3,6-dihydro-2H-pyrrolo[3,4-g][1,4]benzoxazin-7-yl]piperidine-2,6-dione?

The IUPAC name of 1-[6-[4-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-fluoro-5-methylanilino]-2-azaspiro[3.3]heptan-2-yl]propan-1-one;3-[(3S)-3-ethyl-8-oxo-4-propyl-3,6-dihydro-2H-pyrrolo[3,4-g][1,4]benzoxazin-7-yl]piperidine-2,6-dione (CID 170728184) is 1-[6-[4-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-fluoro-5-methylanilino]-2-azaspiro[3.3]heptan-2-yl]propan-1-one;3-[(3S)-3-ethyl-8-oxo-4-propyl-3,6-dihydro-2H-pyrrolo[3,4-g][1,4]benzoxazin-7-yl]piperidine-2,6-dione.

What is the SMILES notation for 1-[6-[4-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-fluoro-5-methylanilino]-2-azaspiro[3.3]heptan-2-yl]propan-1-one;3-[(3S)-3-ethyl-8-oxo-4-propyl-3,6-dihydro-2H-pyrrolo[3,4-g][1,4]benzoxazin-7-yl]piperidine-2,6-dione?

The canonical SMILES for 1-[6-[4-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-fluoro-5-methylanilino]-2-azaspiro[3.3]heptan-2-yl]propan-1-one;3-[(3S)-3-ethyl-8-oxo-4-propyl-3,6-dihydro-2H-pyrrolo[3,4-g][1,4]benzoxazin-7-yl]piperidine-2,6-dione is C=Cc1c(NC)ccc2c1CC(C)N(CC(F)F)[C@@H]2c1c(C)cc(NC2CC3(C2)CN(C(=O)CC)C3)cc1F.CCCN1c2cc3c(cc2OC[C@@H]1CC)C(=O)N(C1CCC(=O)NC1=O)C3.

What is the InChIKey of 1-[6-[4-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-fluoro-5-methylanilino]-2-azaspiro[3.3]heptan-2-yl]propan-1-one;3-[(3S)-3-ethyl-8-oxo-4-propyl-3,6-dihydro-2H-pyrrolo[3,4-g][1,4]benzoxazin-7-yl]piperidine-2,6-dione?

The InChIKey is OIXWTSRDJSJEAM-KGFZIXDHSA-N. The full InChI is InChI=1S/C31H39F3N4O.C20H25N3O4/c1-6-22-24-11-19(4)38(15-27(33)34)30(23(24)8-9-26(22)35-5)29-18(3)10-20(12-25(29)32)36-21-13-31(14-21)16-37(17-31)28(39)7-2;1-3-7-22-13(4-2)11-27-17-9-14-12(8-16(17)22)10-23(20(14)26)15-5-6-18(24)21-19(15)25/h6,8-10,12,19,21,27,30,35-36H,1,7,11,13-17H2,2-5H3;8-9,13,15H,3-7,10-11H2,1-2H3,(H,21,24,25)/t19?,30-;13-,15?/m00/s1.

What are the key properties of 1-[6-[4-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-fluoro-5-methylanilino]-2-azaspiro[3.3]heptan-2-yl]propan-1-one;3-[(3S)-3-ethyl-8-oxo-4-propyl-3,6-dihydro-2H-pyrrolo[3,4-g][1,4]benzoxazin-7-yl]piperidine-2,6-dione?

1-[6-[4-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-fluoro-5-methylanilino]-2-azaspiro[3.3]heptan-2-yl]propan-1-one;3-[(3S)-3-ethyl-8-oxo-4-propyl-3,6-dihydro-2H-pyrrolo[3,4-g][1,4]benzoxazin-7-yl]piperidine-2,6-dione has a molecular weight of 912.11 g/mol, XLogP of 8.07, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-fluoro-5-methylanilino]-2-azaspiro[3.3]heptan-2-yl]propan-1-one;3-[(3S)-3-ethyl-8-oxo-4-propyl-3,6-dihydro-2H-pyrrolo[3,4-g][1,4]benzoxazin-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 170728184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).