ethane;5-ethynyl-6-fluoro-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]naphthalen-2-ol;methanamine

C37H47F2N7O3 — CID 169255524

About ethane;5-ethynyl-6-fluoro-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]naphthalen-2-ol;methanamine

ethane;5-ethynyl-6-fluoro-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]naphthalen-2-ol;methanamine (PubChem CID 169255524) has the molecular formula C37H47F2N7O3 and a molecular weight of 675.83 g/mol. Its IUPAC name is ethane;5-ethynyl-6-fluoro-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]naphthalen-2-ol;methanamine.

Molecular Properties

• Compound Name: ethane;5-ethynyl-6-fluoro-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]naphthalen-2-ol;methanamine
• PubChem CID: 169255524
• Molecular Formula: C37H47F2N7O3
• Molecular Weight: 675.83 g/mol
• Exact Mass: 675.37
• IUPAC Name: ethane;5-ethynyl-6-fluoro-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]naphthalen-2-ol;methanamine
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CCNC[C@H]3CO4)c12.CC.CC.CN
• InChI: InChI=1S/C32H30F2N6O3.2C2H6.CH5N/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;3*1-2/h1,5-6,13-14,19,35,41H,3-4,7-12,15-17H2;2*1-2H3;2H2,1H3/t19-;;;/m0.../s1
• InChIKey: BPJOYGDNAGGZRY-VLEZWVESSA-N
• XLogP: 5.62
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.83
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethane;5-ethynyl-6-fluoro-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]naphthalen-2-ol;methanamine (CID 169255524) is ethane;5-ethynyl-6-fluoro-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]naphthalen-2-ol;methanamine.

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

The canonical SMILES for ethane;5-ethynyl-6-fluoro-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]naphthalen-2-ol;methanamine is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CCNC[C@H]3CO4)c12.CC.CC.CN.

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

The InChIKey is BPJOYGDNAGGZRY-VLEZWVESSA-N. The full InChI is InChI=1S/C32H30F2N6O3.2C2H6.CH5N/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;3*1-2/h1,5-6,13-14,19,35,41H,3-4,7-12,15-17H2;2*1-2H3;2H2,1H3/t19-;;;/m0.../s1.

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

ethane;5-ethynyl-6-fluoro-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]naphthalen-2-ol;methanamine has a molecular weight of 675.83 g/mol, XLogP of 5.62, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-ethynyl-6-fluoro-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]naphthalen-2-ol;methanamine is sourced from PubChem (CID 169255524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).