5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol

C35H31F3N6O3 — CID 169315068

About 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol (PubChem CID 169315068) has the molecular formula C35H31F3N6O3 and a molecular weight of 640.67 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
• PubChem CID: 169315068
• Molecular Formula: C35H31F3N6O3
• Molecular Weight: 640.67 g/mol
• Exact Mass: 640.24
• IUPAC Name: 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@]67CC(=C)CN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12
• InChI: InChI=1S/C35H31F3N6O3/c1-3-22-24(37)6-4-18-8-21(45)9-23(27(18)22)30-29(38)31-28-32(44-14-20-5-7-25(39-20)26(44)15-46-33(28)40-30)42-34(41-31)47-16-35-10-17(2)12-43(35)13-19(36)11-35/h1,4,6,8-9,19-20,25-26,39,45H,2,5,7,10-16H2/t19-,20-,25+,26-,35-/m1/s1
• InChIKey: UAQBTCVKYFUMBD-MGIPVGFWSA-N
• XLogP: 4.63
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.67
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[[(2R,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol (CID 169315068) is 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@]67CC(=C)CN6C[C@H](F)C7)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-[[(2R,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

The InChIKey is UAQBTCVKYFUMBD-MGIPVGFWSA-N. The full InChI is InChI=1S/C35H31F3N6O3/c1-3-22-24(37)6-4-18-8-21(45)9-23(27(18)22)30-29(38)31-28-32(44-14-20-5-7-25(39-20)26(44)15-46-33(28)40-30)42-34(41-31)47-16-35-10-17(2)12-43(35)13-19(36)11-35/h1,4,6,8-9,19-20,25-26,39,45H,2,5,7,10-16H2/t19-,20-,25+,26-,35-/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol has a molecular weight of 640.67 g/mol, XLogP of 4.63, 4 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-[[(2R,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol is sourced from PubChem (CID 169315068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).