4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-(trifluoromethoxy)naphthalen-2-ol

C31H30F4N6O4 — CID 169255897

About 4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-(trifluoromethoxy)naphthalen-2-ol

4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-(trifluoromethoxy)naphthalen-2-ol (PubChem CID 169255897) has the molecular formula C31H30F4N6O4 and a molecular weight of 626.61 g/mol. Its IUPAC name is 4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-(trifluoromethoxy)naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-(trifluoromethoxy)naphthalen-2-ol
• PubChem CID: 169255897
• Molecular Formula: C31H30F4N6O4
• Molecular Weight: 626.61 g/mol
• Exact Mass: 626.23
• IUPAC Name: 4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-(trifluoromethoxy)naphthalen-2-ol
• SMILES: Oc1cc(-c2nc3c4c(nc(OCC56CCCN5CCC6)nc4c2F)N2CCNC[C@H]2CO3)c2c(OC(F)(F)F)cccc2c1
• InChI: InChI=1S/C31H30F4N6O4/c32-24-25(20-13-19(42)12-17-4-1-5-21(22(17)20)45-31(33,34)35)37-28-23-26(24)38-29(44-16-30-6-2-9-40(30)10-3-7-30)39-27(23)41-11-8-36-14-18(41)15-43-28/h1,4-5,12-13,18,36,42H,2-3,6-11,14-16H2/t18-/m0/s1
• InChIKey: KNOTWETXPFEVQX-SFHVURJKSA-N
• XLogP: 4.77
• TPSA: 105.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.61
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-(trifluoromethoxy)naphthalen-2-ol?

The IUPAC name of 4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-(trifluoromethoxy)naphthalen-2-ol (CID 169255897) is 4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-(trifluoromethoxy)naphthalen-2-ol.

What is the SMILES notation for 4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-(trifluoromethoxy)naphthalen-2-ol?

The canonical SMILES for 4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-(trifluoromethoxy)naphthalen-2-ol is Oc1cc(-c2nc3c4c(nc(OCC56CCCN5CCC6)nc4c2F)N2CCNC[C@H]2CO3)c2c(OC(F)(F)F)cccc2c1.

What is the InChIKey of 4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-(trifluoromethoxy)naphthalen-2-ol?

The InChIKey is KNOTWETXPFEVQX-SFHVURJKSA-N. The full InChI is InChI=1S/C31H30F4N6O4/c32-24-25(20-13-19(42)12-17-4-1-5-21(22(17)20)45-31(33,34)35)37-28-23-26(24)38-29(44-16-30-6-2-9-40(30)10-3-7-30)39-27(23)41-11-8-36-14-18(41)15-43-28/h1,4-5,12-13,18,36,42H,2-3,6-11,14-16H2/t18-/m0/s1.

What are the key properties of 4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-(trifluoromethoxy)naphthalen-2-ol?

4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-(trifluoromethoxy)naphthalen-2-ol has a molecular weight of 626.61 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-(trifluoromethoxy)naphthalen-2-ol is sourced from PubChem (CID 169255897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).