5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol

C37H37F2N5O4 — CID 171727823

About 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol (PubChem CID 171727823) has the molecular formula C37H37F2N5O4 and a molecular weight of 653.73 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol
• PubChem CID: 171727823
• Molecular Formula: C37H37F2N5O4
• Molecular Weight: 653.73 g/mol
• Exact Mass: 653.28
• IUPAC Name: 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3cc4c5c(nc(OCC6(CN7CC[C@@H](OC)C7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12
• InChI: InChI=1S/C37H37F2N5O4/c1-3-24-27(38)6-4-20-12-22(45)13-25(31(20)24)26-14-30-32-34(33(26)39)41-36(48-19-37(9-10-37)18-43-11-8-23(16-43)46-2)42-35(32)44-15-21-5-7-28(40-21)29(44)17-47-30/h1,4,6,12-14,21,23,28-29,40,45H,5,7-11,15-19H2,2H3/t21-,23-,28+,29-/m1/s1
• InChIKey: YDYACQHTFMKKSJ-NUDGFTNGSA-N
• XLogP: 5.00
• TPSA: 92.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.73
LogP ≤ 5	5.00
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 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol (CID 171727823) is 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3cc4c5c(nc(OCC6(CN7CC[C@@H](OC)C7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol?

The InChIKey is YDYACQHTFMKKSJ-NUDGFTNGSA-N. The full InChI is InChI=1S/C37H37F2N5O4/c1-3-24-27(38)6-4-20-12-22(45)13-25(31(20)24)26-14-30-32-34(33(26)39)41-36(48-19-37(9-10-37)18-43-11-8-23(16-43)46-2)42-35(32)44-15-21-5-7-28(40-21)29(44)17-47-30/h1,4,6,12-14,21,23,28-29,40,45H,5,7-11,15-19H2,2H3/t21-,23-,28+,29-/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol has a molecular weight of 653.73 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol is sourced from PubChem (CID 171727823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).