5-ethynyl-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-methylpiperidin-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

C38H40FN5O3 — CID 171727635

About 5-ethynyl-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-methylpiperidin-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-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-methylpiperidin-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 171727635) has the molecular formula C38H40FN5O3 and a molecular weight of 633.77 g/mol. Its IUPAC name is 5-ethynyl-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-methylpiperidin-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-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-methylpiperidin-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: 171727635
• Molecular Formula: C38H40FN5O3
• Molecular Weight: 633.77 g/mol
• Exact Mass: 633.31
• IUPAC Name: 5-ethynyl-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-methylpiperidin-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#Cc1cccc2cc(O)cc(-c3cc4c5c(nc(OCC6(CN7CCC[C@H](C)C7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12
• InChI: InChI=1S/C38H40FN5O3/c1-3-23-7-4-8-24-14-26(45)15-27(32(23)24)28-16-31-33-35(34(28)39)41-37(47-21-38(11-12-38)20-43-13-5-6-22(2)17-43)42-36(33)44-18-25-9-10-29(40-25)30(44)19-46-31/h1,4,7-8,14-16,22,25,29-30,40,45H,5-6,9-13,17-21H2,2H3/t22-,25+,29-,30+/m0/s1
• InChIKey: BPIYDTUZXWCZNR-PBYXUVMKSA-N
• XLogP: 5.87
• TPSA: 82.98 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	633.77
LogP ≤ 5	5.87
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 5-ethynyl-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-methylpiperidin-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-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-methylpiperidin-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 171727635) is 5-ethynyl-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-methylpiperidin-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-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-methylpiperidin-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-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-methylpiperidin-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#Cc1cccc2cc(O)cc(-c3cc4c5c(nc(OCC6(CN7CCC[C@H](C)C7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12.

What is the InChIKey of 5-ethynyl-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-methylpiperidin-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 BPIYDTUZXWCZNR-PBYXUVMKSA-N. The full InChI is InChI=1S/C38H40FN5O3/c1-3-23-7-4-8-24-14-26(45)15-27(32(23)24)28-16-31-33-35(34(28)39)41-37(47-21-38(11-12-38)20-43-13-5-6-22(2)17-43)42-36(33)44-18-25-9-10-29(40-25)30(44)19-46-31/h1,4,7-8,14-16,22,25,29-30,40,45H,5-6,9-13,17-21H2,2H3/t22-,25+,29-,30+/m0/s1.

What are the key properties of 5-ethynyl-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-methylpiperidin-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-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-methylpiperidin-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 633.77 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-methylpiperidin-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 171727635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).