4-[(4R,7S,8S,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-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

C35H32F4N6O3 — CID 175851262

About 4-[(4R,7S,8S,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-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,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-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 175851262) has the molecular formula C35H32F4N6O3 and a molecular weight of 660.67 g/mol. Its IUPAC name is 4-[(4R,7S,8S,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-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,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-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: 175851262
• Molecular Formula: C35H32F4N6O3
• Molecular Weight: 660.67 g/mol
• Exact Mass: 660.25
• IUPAC Name: 4-[(4R,7S,8S,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-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(OCC67CCCN6CC(F)(F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3[C@H](C)O4)c12
• InChI: InChI=1S/C35H32F4N6O3/c1-3-21-23(36)7-5-18-11-20(46)12-22(25(18)21)28-27(37)29-26-31(45-13-19-6-8-24(40-19)30(45)17(2)48-32(26)41-28)43-33(42-29)47-16-34-9-4-10-44(34)15-35(38,39)14-34/h1,5,7,11-12,17,19,24,30,40,46H,4,6,8-10,13-16H2,2H3/t17-,19+,24-,30+,34?/m0/s1
• InChIKey: CULIIUMVYJPNGD-GRHXASAOSA-N
• XLogP: 5.15
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.67
LogP ≤ 5	5.15
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 4-[(4R,7S,8S,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-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,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-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 175851262) is 4-[(4R,7S,8S,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-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,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-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,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-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(OCC67CCCN6CC(F)(F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3[C@H](C)O4)c12.

What is the InChIKey of 4-[(4R,7S,8S,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-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 CULIIUMVYJPNGD-GRHXASAOSA-N. The full InChI is InChI=1S/C35H32F4N6O3/c1-3-21-23(36)7-5-18-11-20(46)12-22(25(18)21)28-27(37)29-26-31(45-13-19-6-8-24(40-19)30(45)17(2)48-32(26)41-28)43-33(42-29)47-16-34-9-4-10-44(34)15-35(38,39)14-34/h1,5,7,11-12,17,19,24,30,40,46H,4,6,8-10,13-16H2,2H3/t17-,19+,24-,30+,34?/m0/s1.

What are the key properties of 4-[(4R,7S,8S,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-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,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-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 660.67 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7S,8S,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-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 175851262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).