5-ethynyl-4-[(1R,2S,16R)-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(3-fluoropropyl)-4-oxa-6,10,12,14,17-pentazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]naphthalen-2-ol

C38H39F3N6O3 — CID 170677405

About 5-ethynyl-4-[(1R,2S,16R)-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(3-fluoropropyl)-4-oxa-6,10,12,14,17-pentazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]naphthalen-2-ol

5-ethynyl-4-[(1R,2S,16R)-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(3-fluoropropyl)-4-oxa-6,10,12,14,17-pentazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]naphthalen-2-ol (PubChem CID 170677405) has the molecular formula C38H39F3N6O3 and a molecular weight of 684.76 g/mol. Its IUPAC name is 5-ethynyl-4-[(1R,2S,16R)-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(3-fluoropropyl)-4-oxa-6,10,12,14,17-pentazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-4-[(1R,2S,16R)-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(3-fluoropropyl)-4-oxa-6,10,12,14,17-pentazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]naphthalen-2-ol
• PubChem CID: 170677405
• Molecular Formula: C38H39F3N6O3
• Molecular Weight: 684.76 g/mol
• Exact Mass: 684.30
• IUPAC Name: 5-ethynyl-4-[(1R,2S,16R)-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(3-fluoropropyl)-4-oxa-6,10,12,14,17-pentazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]naphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](CN5CCCF)[C@H]3CO4)c12
• InChI: InChI=1S/C38H39F3N6O3/c1-2-22-6-3-7-23-14-27(48)15-28(30(22)23)33-32(41)34-31-35(44-37(43-34)50-21-38-10-4-13-46(38)18-25(40)16-38)47-19-26-9-8-24(17-45(26)12-5-11-39)29(47)20-49-36(31)42-33/h1,3,6-7,14-15,24-26,29,48H,4-5,8-13,16-21H2/t24-,25-,26-,29-,38+/m1/s1
• InChIKey: QKVMQZNGMYCNAB-DSIOSOLOSA-N
• XLogP: 5.65
• TPSA: 87.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.76
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
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-4-[(1R,2S,16R)-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(3-fluoropropyl)-4-oxa-6,10,12,14,17-pentazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-4-[(1R,2S,16R)-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(3-fluoropropyl)-4-oxa-6,10,12,14,17-pentazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]naphthalen-2-ol (CID 170677405) is 5-ethynyl-4-[(1R,2S,16R)-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(3-fluoropropyl)-4-oxa-6,10,12,14,17-pentazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-4-[(1R,2S,16R)-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(3-fluoropropyl)-4-oxa-6,10,12,14,17-pentazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-4-[(1R,2S,16R)-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(3-fluoropropyl)-4-oxa-6,10,12,14,17-pentazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]naphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](CN5CCCF)[C@H]3CO4)c12.

What is the InChIKey of 5-ethynyl-4-[(1R,2S,16R)-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(3-fluoropropyl)-4-oxa-6,10,12,14,17-pentazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]naphthalen-2-ol?

The InChIKey is QKVMQZNGMYCNAB-DSIOSOLOSA-N. The full InChI is InChI=1S/C38H39F3N6O3/c1-2-22-6-3-7-23-14-27(48)15-28(30(22)23)33-32(41)34-31-35(44-37(43-34)50-21-38-10-4-13-46(38)18-25(40)16-38)47-19-26-9-8-24(17-45(26)12-5-11-39)29(47)20-49-36(31)42-33/h1,3,6-7,14-15,24-26,29,48H,4-5,8-13,16-21H2/t24-,25-,26-,29-,38+/m1/s1.

What are the key properties of 5-ethynyl-4-[(1R,2S,16R)-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(3-fluoropropyl)-4-oxa-6,10,12,14,17-pentazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]naphthalen-2-ol?

5-ethynyl-4-[(1R,2S,16R)-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(3-fluoropropyl)-4-oxa-6,10,12,14,17-pentazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]naphthalen-2-ol has a molecular weight of 684.76 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-4-[(1R,2S,16R)-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(3-fluoropropyl)-4-oxa-6,10,12,14,17-pentazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170677405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).