difluoromethane;ethane;5-ethynyl-6-fluoro-4-[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]naphthalen-2-ol

C35H38F4N6O3 — CID 169255440

About difluoromethane;ethane;5-ethynyl-6-fluoro-4-[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]naphthalen-2-ol

difluoromethane;ethane;5-ethynyl-6-fluoro-4-[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]naphthalen-2-ol (PubChem CID 169255440) has the molecular formula C35H38F4N6O3 and a molecular weight of 666.72 g/mol. Its IUPAC name is difluoromethane;ethane;5-ethynyl-6-fluoro-4-[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]naphthalen-2-ol.

Molecular Properties

• Compound Name: difluoromethane;ethane;5-ethynyl-6-fluoro-4-[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]naphthalen-2-ol
• PubChem CID: 169255440
• Molecular Formula: C35H38F4N6O3
• Molecular Weight: 666.72 g/mol
• Exact Mass: 666.29
• IUPAC Name: difluoromethane;ethane;5-ethynyl-6-fluoro-4-[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]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CCNCC3CO4)c12.CC.FCF
• InChI: InChI=1S/C32H30F2N6O3.C2H6.CH2F2/c1-2-21-23(33)6-5-18-13-20(41)14-22(24(18)21)27-26(34)28-25-29(40-12-9-35-15-19(40)16-42-30(25)36-27)38-31(37-28)43-17-32-7-3-10-39(32)11-4-8-32;1-2;2-1-3/h1,5-6,13-14,19,35,41H,3-4,7-12,15-17H2;1-2H3;1H2
• InChIKey: CKXDZHDYCOPMOR-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.72
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of difluoromethane;ethane;5-ethynyl-6-fluoro-4-[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]naphthalen-2-ol?

The IUPAC name of difluoromethane;ethane;5-ethynyl-6-fluoro-4-[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]naphthalen-2-ol (CID 169255440) is difluoromethane;ethane;5-ethynyl-6-fluoro-4-[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]naphthalen-2-ol.

What is the SMILES notation for difluoromethane;ethane;5-ethynyl-6-fluoro-4-[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]naphthalen-2-ol?

The canonical SMILES for difluoromethane;ethane;5-ethynyl-6-fluoro-4-[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]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CCNCC3CO4)c12.CC.FCF.

What is the InChIKey of difluoromethane;ethane;5-ethynyl-6-fluoro-4-[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]naphthalen-2-ol?

The InChIKey is CKXDZHDYCOPMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N6O3.C2H6.CH2F2/c1-2-21-23(33)6-5-18-13-20(41)14-22(24(18)21)27-26(34)28-25-29(40-12-9-35-15-19(40)16-42-30(25)36-27)38-31(37-28)43-17-32-7-3-10-39(32)11-4-8-32;1-2;2-1-3/h1,5-6,13-14,19,35,41H,3-4,7-12,15-17H2;1-2H3;1H2.

What are the key properties of difluoromethane;ethane;5-ethynyl-6-fluoro-4-[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]naphthalen-2-ol?

difluoromethane;ethane;5-ethynyl-6-fluoro-4-[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]naphthalen-2-ol has a molecular weight of 666.72 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for difluoromethane;ethane;5-ethynyl-6-fluoro-4-[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]naphthalen-2-ol is sourced from PubChem (CID 169255440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).