4-[(4R,7S,8R)-17-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C37H36F2N6O2 — CID 169315540

About 4-[(4R,7S,8R)-17-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[(4R,7S,8R)-17-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 169315540) has the molecular formula C37H36F2N6O2 and a molecular weight of 634.73 g/mol. Its IUPAC name is 4-[(4R,7S,8R)-17-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[(4R,7S,8R)-17-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 169315540
• Molecular Formula: C37H36F2N6O2
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.29
• IUPAC Name: 4-[(4R,7S,8R)-17-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CC8CC8C7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12
• InChI: InChI=1S/C37H36F2N6O2/c1-2-24-26(38)5-3-19-12-23(46)13-25(30(19)24)33-32(39)34-31-28(41-33)7-8-29-27-6-4-22(40-27)16-45(29)35(31)43-36(42-34)47-18-37(9-10-37)17-44-14-20-11-21(20)15-44/h1,3,5,12-13,20-22,27,29,40,46H,4,6-11,14-18H2/t20?,21?,22-,27+,29-/m1/s1
• InChIKey: ZPGWVYGRTNCFMI-JZVWORSXSA-N
• XLogP: 5.18
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S,8R)-17-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[(4R,7S,8R)-17-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 169315540) is 4-[(4R,7S,8R)-17-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[(4R,7S,8R)-17-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[(4R,7S,8R)-17-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CC8CC8C7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12.

What is the InChIKey of 4-[(4R,7S,8R)-17-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is ZPGWVYGRTNCFMI-JZVWORSXSA-N. The full InChI is InChI=1S/C37H36F2N6O2/c1-2-24-26(38)5-3-19-12-23(46)13-25(30(19)24)33-32(39)34-31-28(41-33)7-8-29-27-6-4-22(40-27)16-45(29)35(31)43-36(42-34)47-18-37(9-10-37)17-44-14-20-11-21(20)15-44/h1,3,5,12-13,20-22,27,29,40,46H,4,6-11,14-18H2/t20?,21?,22-,27+,29-/m1/s1.

What are the key properties of 4-[(4R,7S,8R)-17-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[(4R,7S,8R)-17-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 634.73 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7S,8R)-17-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 169315540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).