4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,10-dioxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C34H30F4N4O4 — CID 176612479

About 4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,10-dioxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,10-dioxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 176612479) has the molecular formula C34H30F4N4O4 and a molecular weight of 634.63 g/mol. Its IUPAC name is 4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,10-dioxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,10-dioxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 176612479
• Molecular Formula: C34H30F4N4O4
• Molecular Weight: 634.63 g/mol
• Exact Mass: 634.22
• IUPAC Name: 4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,10-dioxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCCOC[C@H]3CO4)c12
• InChI: InChI=1S/C34H30F4N4O4/c1-2-22-24(36)6-5-18-11-21(43)12-23(25(18)22)26-28(37)30-27-31(29(26)38)45-16-20-15-44-10-4-9-42(20)32(27)40-33(39-30)46-17-34-7-3-8-41(34)14-19(35)13-34/h1,5-6,11-12,19-20,43H,3-4,7-10,13-17H2/t19-,20+,34+/m1/s1
• InChIKey: FVARARKTCISXES-WSYWFWNMSA-N
• XLogP: 5.50
• TPSA: 80.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.63
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,10-dioxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,10-dioxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 176612479) is 4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,10-dioxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,10-dioxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,10-dioxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCCOC[C@H]3CO4)c12.

What is the InChIKey of 4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,10-dioxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is FVARARKTCISXES-WSYWFWNMSA-N. The full InChI is InChI=1S/C34H30F4N4O4/c1-2-22-24(36)6-5-18-11-21(43)12-23(25(18)22)26-28(37)30-27-31(29(26)38)45-16-20-15-44-10-4-9-42(20)32(27)40-33(39-30)46-17-34-7-3-8-41(34)14-19(35)13-34/h1,5-6,11-12,19-20,43H,3-4,7-10,13-17H2/t19-,20+,34+/m1/s1.

What are the key properties of 4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,10-dioxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,10-dioxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 634.63 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,10-dioxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 176612479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).