4-[(6S,7S)-6-ethyl-13-fluoro-16-[[(3S,8S)-3-(triazol-1-ylmethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C37H37F2N9O3 — CID 169255600

About 4-[(6S,7S)-6-ethyl-13-fluoro-16-[[(3S,8S)-3-(triazol-1-ylmethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[(6S,7S)-6-ethyl-13-fluoro-16-[[(3S,8S)-3-(triazol-1-ylmethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 169255600) has the molecular formula C37H37F2N9O3 and a molecular weight of 693.76 g/mol. Its IUPAC name is 4-[(6S,7S)-6-ethyl-13-fluoro-16-[[(3S,8S)-3-(triazol-1-ylmethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[(6S,7S)-6-ethyl-13-fluoro-16-[[(3S,8S)-3-(triazol-1-ylmethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 169255600
• Molecular Formula: C37H37F2N9O3
• Molecular Weight: 693.76 g/mol
• Exact Mass: 693.30
• IUPAC Name: 4-[(6S,7S)-6-ethyl-13-fluoro-16-[[(3S,8S)-3-(triazol-1-ylmethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](Cn6ccnn6)CC7)nc5c3F)N3CCN[C@@H](CC)[C@H]3CO4)c12
• InChI: InChI=1S/C37H37F2N9O3/c1-3-24-26(38)7-6-21-16-23(49)17-25(29(21)24)32-31(39)33-30-34(47-15-11-40-27(4-2)28(47)19-50-35(30)42-32)44-36(43-33)51-20-37-9-5-13-48(37)22(8-10-37)18-46-14-12-41-45-46/h1,6-7,12,14,16-17,22,27-28,40,49H,4-5,8-11,13,15,18-20H2,2H3/t22-,27-,28+,37-/m0/s1
• InChIKey: CJEXZRZYOBONPV-XAHQQSBNSA-N
• XLogP: 4.43
• TPSA: 126.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.76
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(6S,7S)-6-ethyl-13-fluoro-16-[[(3S,8S)-3-(triazol-1-ylmethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[(6S,7S)-6-ethyl-13-fluoro-16-[[(3S,8S)-3-(triazol-1-ylmethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 169255600) is 4-[(6S,7S)-6-ethyl-13-fluoro-16-[[(3S,8S)-3-(triazol-1-ylmethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[(6S,7S)-6-ethyl-13-fluoro-16-[[(3S,8S)-3-(triazol-1-ylmethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[(6S,7S)-6-ethyl-13-fluoro-16-[[(3S,8S)-3-(triazol-1-ylmethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](Cn6ccnn6)CC7)nc5c3F)N3CCN[C@@H](CC)[C@H]3CO4)c12.

What is the InChIKey of 4-[(6S,7S)-6-ethyl-13-fluoro-16-[[(3S,8S)-3-(triazol-1-ylmethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is CJEXZRZYOBONPV-XAHQQSBNSA-N. The full InChI is InChI=1S/C37H37F2N9O3/c1-3-24-26(38)7-6-21-16-23(49)17-25(29(21)24)32-31(39)33-30-34(47-15-11-40-27(4-2)28(47)19-50-35(30)42-32)44-36(43-33)51-20-37-9-5-13-48(37)22(8-10-37)18-46-14-12-41-45-46/h1,6-7,12,14,16-17,22,27-28,40,49H,4-5,8-11,13,15,18-20H2,2H3/t22-,27-,28+,37-/m0/s1.

What are the key properties of 4-[(6S,7S)-6-ethyl-13-fluoro-16-[[(3S,8S)-3-(triazol-1-ylmethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[(6S,7S)-6-ethyl-13-fluoro-16-[[(3S,8S)-3-(triazol-1-ylmethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 693.76 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S,7S)-6-ethyl-13-fluoro-16-[[(3S,8S)-3-(triazol-1-ylmethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 169255600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).