(4R,7S,8S,9S)-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-(5-ethynylisoquinolin-4-yl)-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-pentaene

C36H34F3N7O2 — CID 171034553

About (4R,7S,8S,9S)-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-(5-ethynylisoquinolin-4-yl)-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-pentaene

(4R,7S,8S,9S)-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-(5-ethynylisoquinolin-4-yl)-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-pentaene (PubChem CID 171034553) has the molecular formula C36H34F3N7O2 and a molecular weight of 653.71 g/mol. Its IUPAC name is (4R,7S,8S,9S)-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-(5-ethynylisoquinolin-4-yl)-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-pentaene.

Molecular Properties

• Compound Name: (4R,7S,8S,9S)-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-(5-ethynylisoquinolin-4-yl)-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-pentaene
• PubChem CID: 171034553
• Molecular Formula: C36H34F3N7O2
• Molecular Weight: 653.71 g/mol
• Exact Mass: 653.27
• IUPAC Name: (4R,7S,8S,9S)-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-(5-ethynylisoquinolin-4-yl)-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-pentaene
• SMILES: C#Cc1cccc2cncc(-c3nc4c5c(nc(OC[C@@]67CCCN6CC6(CC6(F)F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3[C@H](C)O4)c12
• InChI: InChI=1S/C36H34F3N7O2/c1-3-20-6-4-7-21-12-40-13-23(25(20)21)28-27(37)29-26-31(46-14-22-8-9-24(41-22)30(46)19(2)48-32(26)42-28)44-33(43-29)47-18-35-10-5-11-45(35)17-34(15-35)16-36(34,38)39/h1,4,6-7,12-13,19,22,24,30,41H,5,8-11,14-18H2,2H3/t19-,22+,24-,30+,34?,35-/m0/s1
• InChIKey: QCHAKIDOIBYBKM-CTZDFFTOSA-N
• XLogP: 5.09
• TPSA: 88.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.71
LogP ≤ 5	5.09
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 (4R,7S,8S,9S)-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-(5-ethynylisoquinolin-4-yl)-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-pentaene?

The IUPAC name of (4R,7S,8S,9S)-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-(5-ethynylisoquinolin-4-yl)-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-pentaene (CID 171034553) is (4R,7S,8S,9S)-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-(5-ethynylisoquinolin-4-yl)-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-pentaene.

What is the SMILES notation for (4R,7S,8S,9S)-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-(5-ethynylisoquinolin-4-yl)-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-pentaene?

The canonical SMILES for (4R,7S,8S,9S)-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-(5-ethynylisoquinolin-4-yl)-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-pentaene is C#Cc1cccc2cncc(-c3nc4c5c(nc(OC[C@@]67CCCN6CC6(CC6(F)F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3[C@H](C)O4)c12.

What is the InChIKey of (4R,7S,8S,9S)-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-(5-ethynylisoquinolin-4-yl)-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-pentaene?

The InChIKey is QCHAKIDOIBYBKM-CTZDFFTOSA-N. The full InChI is InChI=1S/C36H34F3N7O2/c1-3-20-6-4-7-21-12-40-13-23(25(20)21)28-27(37)29-26-31(46-14-22-8-9-24(41-22)30(46)19(2)48-32(26)42-28)44-33(43-29)47-18-35-10-5-11-45(35)17-34(15-35)16-36(34,38)39/h1,4,6-7,12-13,19,22,24,30,41H,5,8-11,14-18H2,2H3/t19-,22+,24-,30+,34?,35-/m0/s1.

What are the key properties of (4R,7S,8S,9S)-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-(5-ethynylisoquinolin-4-yl)-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-pentaene?

(4R,7S,8S,9S)-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-(5-ethynylisoquinolin-4-yl)-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-pentaene has a molecular weight of 653.71 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8S,9S)-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-(5-ethynylisoquinolin-4-yl)-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-pentaene is sourced from PubChem (CID 171034553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).