ethane;5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol

C35H38F2N6O4 — CID 169255436

About ethane;5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol

ethane;5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol (PubChem CID 169255436) has the molecular formula C35H38F2N6O4 and a molecular weight of 644.72 g/mol. Its IUPAC name is ethane;5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol.

Molecular Properties

• Compound Name: ethane;5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol
• PubChem CID: 169255436
• Molecular Formula: C35H38F2N6O4
• Molecular Weight: 644.72 g/mol
• Exact Mass: 644.29
• IUPAC Name: ethane;5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CCOCC7)CC6)nc5c3F)N3CCNC[C@H]3CO4)c12.CC
• InChI: InChI=1S/C33H32F2N6O4.C2H6/c1-2-22-24(34)4-3-19-13-21(42)14-23(25(19)22)28-27(35)29-26-30(41-8-7-36-15-20(41)16-44-31(26)37-28)39-32(38-29)45-18-33(5-6-33)17-40-9-11-43-12-10-40;1-2/h1,3-4,13-14,20,36,42H,5-12,15-18H2;1-2H3/t20-;/m0./s1
• InChIKey: XISGPXNZLHINCS-BDQAORGHSA-N
• XLogP: 4.50
• TPSA: 105.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.72
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
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-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol?

The IUPAC name of ethane;5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol (CID 169255436) is ethane;5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol.

What is the SMILES notation for ethane;5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol?

The canonical SMILES for ethane;5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CCOCC7)CC6)nc5c3F)N3CCNC[C@H]3CO4)c12.CC.

What is the InChIKey of ethane;5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol?

The InChIKey is XISGPXNZLHINCS-BDQAORGHSA-N. The full InChI is InChI=1S/C33H32F2N6O4.C2H6/c1-2-22-24(34)4-3-19-13-21(42)14-23(25(19)22)28-27(35)29-26-30(41-8-7-36-15-20(41)16-44-31(26)37-28)39-32(38-29)45-18-33(5-6-33)17-40-9-11-43-12-10-40;1-2/h1,3-4,13-14,20,36,42H,5-12,15-18H2;1-2H3/t20-;/m0./s1.

What are the key properties of ethane;5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol?

ethane;5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol has a molecular weight of 644.72 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 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-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol is sourced from PubChem (CID 169255436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).