(6R)-11-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-12-fluoro-15-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene

C34H34F3N5O4 — CID 176852231

About (6R)-11-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-12-fluoro-15-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene

(6R)-11-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-12-fluoro-15-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene (PubChem CID 176852231) has the molecular formula C34H34F3N5O4 and a molecular weight of 633.67 g/mol. Its IUPAC name is (6R)-11-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-12-fluoro-15-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene.

Molecular Properties

• Compound Name: (6R)-11-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-12-fluoro-15-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene
• PubChem CID: 176852231
• Molecular Formula: C34H34F3N5O4
• Molecular Weight: 633.67 g/mol
• Exact Mass: 633.26
• IUPAC Name: (6R)-11-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-12-fluoro-15-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene
• SMILES: C#Cc1c(F)ccc2cc(OCOC)cc(-c3nc4c5c(nc(OC[C@@H]6CCCNC[C@H](F)C6)nc5c3F)N3CCC[C@@H]3CO4)c12
• InChI: InChI=1S/C34H34F3N5O4/c1-3-24-26(36)9-8-20-13-23(46-18-43-2)14-25(27(20)24)30-29(37)31-28-32(42-11-5-7-22(42)17-44-33(28)39-30)41-34(40-31)45-16-19-6-4-10-38-15-21(35)12-19/h1,8-9,13-14,19,21-22,38H,4-7,10-12,15-18H2,2H3/t19-,21-,22-/m1/s1
• InChIKey: MAQGSVJABDAYKM-CEMLEFRQSA-N
• XLogP: 5.55
• TPSA: 90.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.67
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-11-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-12-fluoro-15-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene?

The IUPAC name of (6R)-11-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-12-fluoro-15-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene (CID 176852231) is (6R)-11-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-12-fluoro-15-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene.

What is the SMILES notation for (6R)-11-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-12-fluoro-15-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene?

The canonical SMILES for (6R)-11-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-12-fluoro-15-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene is C#Cc1c(F)ccc2cc(OCOC)cc(-c3nc4c5c(nc(OC[C@@H]6CCCNC[C@H](F)C6)nc5c3F)N3CCC[C@@H]3CO4)c12.

What is the InChIKey of (6R)-11-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-12-fluoro-15-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene?

The InChIKey is MAQGSVJABDAYKM-CEMLEFRQSA-N. The full InChI is InChI=1S/C34H34F3N5O4/c1-3-24-26(36)9-8-20-13-23(46-18-43-2)14-25(27(20)24)30-29(37)31-28-32(42-11-5-7-22(42)17-44-33(28)39-30)41-34(40-31)45-16-19-6-4-10-38-15-21(35)12-19/h1,8-9,13-14,19,21-22,38H,4-7,10-12,15-18H2,2H3/t19-,21-,22-/m1/s1.

What are the key properties of (6R)-11-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-12-fluoro-15-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene?

(6R)-11-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-12-fluoro-15-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene has a molecular weight of 633.67 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-11-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-12-fluoro-15-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene is sourced from PubChem (CID 176852231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).