methyl N-[2-[2-[[[(Z)-1-[4-[6-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate;propane

C46H62F3N8O7P — CID 144563595

About methyl N-[2-[2-[[[(Z)-1-[4-[6-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate;propane

methyl N-[2-[2-[[[(Z)-1-[4-[6-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate;propane (PubChem CID 144563595) has the molecular formula C46H62F3N8O7P and a molecular weight of 927.02 g/mol. Its IUPAC name is methyl N-[2-[2-[[[(Z)-1-[4-[6-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate;propane.

Molecular Properties

• Compound Name: methyl N-[2-[2-[[[(Z)-1-[4-[6-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate;propane
• PubChem CID: 144563595
• Molecular Formula: C46H62F3N8O7P
• Molecular Weight: 927.02 g/mol
• Exact Mass: 926.44
• IUPAC Name: methyl N-[2-[2-[[[(Z)-1-[4-[6-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate;propane
• SMILES: C=N/C=C(\NCC1CC(F)(P)CN1C(=O)CNC(=O)OC)c1ccc(-c2ccc(-c3cnc([C@@H]4CC(F)(F)CN4C)[nH]3)c3c2C2CCC3O2)cc1.CCC.COC(=O)NC(C=O)C(C)C
• InChI: InChI=1S/C36H41F3N7O4P.C7H13NO3.C3H8/c1-40-15-25(41-14-22-12-36(39,51)19-46(22)30(47)17-43-34(48)49-3)21-6-4-20(5-7-21)23-8-9-24(32-29-11-10-28(50-29)31(23)32)26-16-42-33(44-26)27-13-35(37,38)18-45(27)2;1-5(2)6(4-9)8-7(10)11-3;1-3-2/h4-9,15-16,22,27-29,41H,1,10-14,17-19,51H2,2-3H3,(H,42,44)(H,43,48);4-6H,1-3H3,(H,8,10);3H2,1-2H3/b25-15-;;/t22?,27-,28?,29?,36?;;/m0../s1
• InChIKey: QIELDVWIAYORSM-KYIAWOMMSA-N
• XLogP: 7.73
• TPSA: 179.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.02
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[[[(Z)-1-[4-[6-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate;propane?

The IUPAC name of methyl N-[2-[2-[[[(Z)-1-[4-[6-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate;propane (CID 144563595) is methyl N-[2-[2-[[[(Z)-1-[4-[6-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate;propane.

What is the SMILES notation for methyl N-[2-[2-[[[(Z)-1-[4-[6-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate;propane?

The canonical SMILES for methyl N-[2-[2-[[[(Z)-1-[4-[6-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate;propane is C=N/C=C(\NCC1CC(F)(P)CN1C(=O)CNC(=O)OC)c1ccc(-c2ccc(-c3cnc([C@@H]4CC(F)(F)CN4C)[nH]3)c3c2C2CCC3O2)cc1.CCC.COC(=O)NC(C=O)C(C)C.

What is the InChIKey of methyl N-[2-[2-[[[(Z)-1-[4-[6-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate;propane?

The InChIKey is QIELDVWIAYORSM-KYIAWOMMSA-N. The full InChI is InChI=1S/C36H41F3N7O4P.C7H13NO3.C3H8/c1-40-15-25(41-14-22-12-36(39,51)19-46(22)30(47)17-43-34(48)49-3)21-6-4-20(5-7-21)23-8-9-24(32-29-11-10-28(50-29)31(23)32)26-16-42-33(44-26)27-13-35(37,38)18-45(27)2;1-5(2)6(4-9)8-7(10)11-3;1-3-2/h4-9,15-16,22,27-29,41H,1,10-14,17-19,51H2,2-3H3,(H,42,44)(H,43,48);4-6H,1-3H3,(H,8,10);3H2,1-2H3/b25-15-;;/t22?,27-,28?,29?,36?;;/m0../s1.

What are the key properties of methyl N-[2-[2-[[[(Z)-1-[4-[6-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate;propane?

methyl N-[2-[2-[[[(Z)-1-[4-[6-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate;propane has a molecular weight of 927.02 g/mol, XLogP of 7.73, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[[[(Z)-1-[4-[6-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate;propane is sourced from PubChem (CID 144563595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).