2-[8-[(4S,7R,8R,9S)-17-ethylsulfonyl-14-fluoro-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane

C40H48F2N4O2SSi — CID 174148726

About 2-[8-[(4S,7R,8R,9S)-17-ethylsulfonyl-14-fluoro-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane

2-[8-[(4S,7R,8R,9S)-17-ethylsulfonyl-14-fluoro-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 174148726) has the molecular formula C40H48F2N4O2SSi and a molecular weight of 715.00 g/mol. Its IUPAC name is 2-[8-[(4S,7R,8R,9S)-17-ethylsulfonyl-14-fluoro-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: 2-[8-[(4S,7R,8R,9S)-17-ethylsulfonyl-14-fluoro-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
• PubChem CID: 174148726
• Molecular Formula: C40H48F2N4O2SSi
• Molecular Weight: 715.00 g/mol
• Exact Mass: 714.32
• IUPAC Name: 2-[8-[(4S,7R,8R,9S)-17-ethylsulfonyl-14-fluoro-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
• SMILES: CCS(=O)(=O)c1nc2c3c(nc(-c4cccc5ccc(F)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c45)c(F)c3n1)C[C@H](C)[C@@H]1[C@@H]3CC[C@@H](C3)CN21
• InChI: InChI=1S/C40H48F2N4O2SSi/c1-9-49(47,48)40-44-37-34-32(19-25(8)38-28-14-13-26(20-28)21-46(38)39(34)45-40)43-36(35(37)42)30-12-10-11-27-15-16-31(41)29(33(27)30)17-18-50(22(2)3,23(4)5)24(6)7/h10-12,15-16,22-26,28,38H,9,13-14,19-21H2,1-8H3/t25-,26-,28+,38+/m0/s1
• InChIKey: SPLBXSBLVRFTRZ-UEYGUTKDSA-N
• XLogP: 9.28
• TPSA: 76.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.00
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(4S,7R,8R,9S)-17-ethylsulfonyl-14-fluoro-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The IUPAC name of 2-[8-[(4S,7R,8R,9S)-17-ethylsulfonyl-14-fluoro-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane (CID 174148726) is 2-[8-[(4S,7R,8R,9S)-17-ethylsulfonyl-14-fluoro-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane.

What is the SMILES notation for 2-[8-[(4S,7R,8R,9S)-17-ethylsulfonyl-14-fluoro-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The canonical SMILES for 2-[8-[(4S,7R,8R,9S)-17-ethylsulfonyl-14-fluoro-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane is CCS(=O)(=O)c1nc2c3c(nc(-c4cccc5ccc(F)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c45)c(F)c3n1)C[C@H](C)[C@@H]1[C@@H]3CC[C@@H](C3)CN21.

What is the InChIKey of 2-[8-[(4S,7R,8R,9S)-17-ethylsulfonyl-14-fluoro-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The InChIKey is SPLBXSBLVRFTRZ-UEYGUTKDSA-N. The full InChI is InChI=1S/C40H48F2N4O2SSi/c1-9-49(47,48)40-44-37-34-32(19-25(8)38-28-14-13-26(20-28)21-46(38)39(34)45-40)43-36(35(37)42)30-12-10-11-27-15-16-31(41)29(33(27)30)17-18-50(22(2)3,23(4)5)24(6)7/h10-12,15-16,22-26,28,38H,9,13-14,19-21H2,1-8H3/t25-,26-,28+,38+/m0/s1.

What are the key properties of 2-[8-[(4S,7R,8R,9S)-17-ethylsulfonyl-14-fluoro-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

2-[8-[(4S,7R,8R,9S)-17-ethylsulfonyl-14-fluoro-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 715.00 g/mol, XLogP of 9.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[(4S,7R,8R,9S)-17-ethylsulfonyl-14-fluoro-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 174148726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).