2-[(4S)-15-(3,4-dihydro-2H-thiochromen-8-yl)-11-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile

C33H38F2N6O3S — CID 166819163

About 2-[(4S)-15-(3,4-dihydro-2H-thiochromen-8-yl)-11-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile

2-[(4S)-15-(3,4-dihydro-2H-thiochromen-8-yl)-11-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile (PubChem CID 166819163) has the molecular formula C33H38F2N6O3S and a molecular weight of 636.77 g/mol. Its IUPAC name is 2-[(4S)-15-(3,4-dihydro-2H-thiochromen-8-yl)-11-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(4S)-15-(3,4-dihydro-2H-thiochromen-8-yl)-11-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile
• PubChem CID: 166819163
• Molecular Formula: C33H38F2N6O3S
• Molecular Weight: 636.77 g/mol
• Exact Mass: 636.27
• IUPAC Name: 2-[(4S)-15-(3,4-dihydro-2H-thiochromen-8-yl)-11-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CC2COc3c(OC[C@@H]4C[C@@H](F)CN4C)nc4c(c3N2C[C@@H]1CC#N)CCN(c1cccc2c1SCCC2)C4
• InChI: InChI=1S/C33H38F2N6O3S/c1-20(34)33(42)41-16-25-19-43-30-29(40(25)15-23(41)8-10-36)26-9-11-39(28-7-3-5-21-6-4-12-45-31(21)28)17-27(26)37-32(30)44-18-24-13-22(35)14-38(24)2/h3,5,7,22-25H,1,4,6,8-9,11-19H2,2H3/t22-,23+,24+,25?/m1/s1
• InChIKey: DJTKWXCCSKYTPW-XXRNLSRLSA-N
• XLogP: 4.28
• TPSA: 85.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.77
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-15-(3,4-dihydro-2H-thiochromen-8-yl)-11-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile?

The IUPAC name of 2-[(4S)-15-(3,4-dihydro-2H-thiochromen-8-yl)-11-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile (CID 166819163) is 2-[(4S)-15-(3,4-dihydro-2H-thiochromen-8-yl)-11-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile.

What is the SMILES notation for 2-[(4S)-15-(3,4-dihydro-2H-thiochromen-8-yl)-11-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile?

The canonical SMILES for 2-[(4S)-15-(3,4-dihydro-2H-thiochromen-8-yl)-11-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile is C=C(F)C(=O)N1CC2COc3c(OC[C@@H]4C[C@@H](F)CN4C)nc4c(c3N2C[C@@H]1CC#N)CCN(c1cccc2c1SCCC2)C4.

What is the InChIKey of 2-[(4S)-15-(3,4-dihydro-2H-thiochromen-8-yl)-11-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile?

The InChIKey is DJTKWXCCSKYTPW-XXRNLSRLSA-N. The full InChI is InChI=1S/C33H38F2N6O3S/c1-20(34)33(42)41-16-25-19-43-30-29(40(25)15-23(41)8-10-36)26-9-11-39(28-7-3-5-21-6-4-12-45-31(21)28)17-27(26)37-32(30)44-18-24-13-22(35)14-38(24)2/h3,5,7,22-25H,1,4,6,8-9,11-19H2,2H3/t22-,23+,24+,25?/m1/s1.

What are the key properties of 2-[(4S)-15-(3,4-dihydro-2H-thiochromen-8-yl)-11-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile?

2-[(4S)-15-(3,4-dihydro-2H-thiochromen-8-yl)-11-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile has a molecular weight of 636.77 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-15-(3,4-dihydro-2H-thiochromen-8-yl)-11-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-(2-fluoroprop-2-enoyl)-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile is sourced from PubChem (CID 166819163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).