4-[(4R,7S,8S)-17-[[(3S,8S)-3-(azidomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-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]-5-ethynyl-6-fluoronaphthalen-2-ol

C35H33F2N9O3 — CID 169315038

About 4-[(4R,7S,8S)-17-[[(3S,8S)-3-(azidomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-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]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[(4R,7S,8S)-17-[[(3S,8S)-3-(azidomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-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]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 169315038) has the molecular formula C35H33F2N9O3 and a molecular weight of 665.71 g/mol. Its IUPAC name is 4-[(4R,7S,8S)-17-[[(3S,8S)-3-(azidomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-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]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[(4R,7S,8S)-17-[[(3S,8S)-3-(azidomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-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]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 169315038
• Molecular Formula: C35H33F2N9O3
• Molecular Weight: 665.71 g/mol
• Exact Mass: 665.27
• IUPAC Name: 4-[(4R,7S,8S)-17-[[(3S,8S)-3-(azidomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-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]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](CN=[N+]=[N-])CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12
• InChI: InChI=1S/C35H33F2N9O3/c1-2-22-24(36)6-4-18-12-21(47)13-23(27(18)22)30-29(37)31-28-32(45-15-19-5-7-25(40-19)26(45)16-48-33(28)41-30)43-34(42-31)49-17-35-9-3-11-46(35)20(8-10-35)14-39-44-38/h1,4,6,12-13,19-20,25-26,40,47H,3,5,7-11,14-17H2/t19-,20+,25+,26-,35+/m1/s1
• InChIKey: NGNTUXWMRHHCLF-CEIJQWCGSA-N
• XLogP: 5.20
• TPSA: 144.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.71
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S,8S)-17-[[(3S,8S)-3-(azidomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-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]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[(4R,7S,8S)-17-[[(3S,8S)-3-(azidomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-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]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 169315038) is 4-[(4R,7S,8S)-17-[[(3S,8S)-3-(azidomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-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]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[(4R,7S,8S)-17-[[(3S,8S)-3-(azidomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-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]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[(4R,7S,8S)-17-[[(3S,8S)-3-(azidomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-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]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](CN=[N+]=[N-])CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12.

What is the InChIKey of 4-[(4R,7S,8S)-17-[[(3S,8S)-3-(azidomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-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]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is NGNTUXWMRHHCLF-CEIJQWCGSA-N. The full InChI is InChI=1S/C35H33F2N9O3/c1-2-22-24(36)6-4-18-12-21(47)13-23(27(18)22)30-29(37)31-28-32(45-15-19-5-7-25(40-19)26(45)16-48-33(28)41-30)43-34(42-31)49-17-35-9-3-11-46(35)20(8-10-35)14-39-44-38/h1,4,6,12-13,19-20,25-26,40,47H,3,5,7-11,14-17H2/t19-,20+,25+,26-,35+/m1/s1.

What are the key properties of 4-[(4R,7S,8S)-17-[[(3S,8S)-3-(azidomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-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]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[(4R,7S,8S)-17-[[(3S,8S)-3-(azidomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-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]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 665.71 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7S,8S)-17-[[(3S,8S)-3-(azidomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-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]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 169315038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).