2-[(4S)-15-(3,4-dihydro-2H-thiochromen-5-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-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

C35H40F2N6O3S — CID 166819119

About 2-[(4S)-15-(3,4-dihydro-2H-thiochromen-5-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-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-5-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-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 166819119) has the molecular formula C35H40F2N6O3S and a molecular weight of 662.81 g/mol. Its IUPAC name is 2-[(4S)-15-(3,4-dihydro-2H-thiochromen-5-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-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-5-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-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: 166819119
• Molecular Formula: C35H40F2N6O3S
• Molecular Weight: 662.81 g/mol
• Exact Mass: 662.29
• IUPAC Name: 2-[(4S)-15-(3,4-dihydro-2H-thiochromen-5-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-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(OCC45CCCN4C[C@H](F)C5)nc4c(c3N2C[C@@H]1CC#N)CCN(c1cccc2c1CCCS2)C4
• InChI: InChI=1S/C35H40F2N6O3S/c1-22(36)34(44)43-18-25-20-45-32-31(42(25)17-24(43)8-11-38)26-9-13-40(29-6-2-7-30-27(29)5-3-14-47-30)19-28(26)39-33(32)46-21-35-10-4-12-41(35)16-23(37)15-35/h2,6-7,23-25H,1,3-5,8-10,12-21H2/t23-,24+,25?,35?/m1/s1
• InChIKey: NHCDQBFWXBQALE-ZGVLGCDPSA-N
• XLogP: 4.81
• TPSA: 85.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.81
LogP ≤ 5	4.81
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-5-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-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-5-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-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 166819119) is 2-[(4S)-15-(3,4-dihydro-2H-thiochromen-5-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-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-5-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-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-5-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-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(OCC45CCCN4C[C@H](F)C5)nc4c(c3N2C[C@@H]1CC#N)CCN(c1cccc2c1CCCS2)C4.

What is the InChIKey of 2-[(4S)-15-(3,4-dihydro-2H-thiochromen-5-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-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 NHCDQBFWXBQALE-ZGVLGCDPSA-N. The full InChI is InChI=1S/C35H40F2N6O3S/c1-22(36)34(44)43-18-25-20-45-32-31(42(25)17-24(43)8-11-38)26-9-13-40(29-6-2-7-30-27(29)5-3-14-47-30)19-28(26)39-33(32)46-21-35-10-4-12-41(35)16-23(37)15-35/h2,6-7,23-25H,1,3-5,8-10,12-21H2/t23-,24+,25?,35?/m1/s1.

What are the key properties of 2-[(4S)-15-(3,4-dihydro-2H-thiochromen-5-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-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-5-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-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 662.81 g/mol, XLogP of 4.81, 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-5-yl)-11-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-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 166819119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).