(4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene

C41H40F8N6O2 — CID 169314969

IUPAC(4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene
SMILESC#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COC(C)(C(F)(F)F)C(F)(F)F)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CCC4)c12
InChIInChI=1S/C41H40F8N6O2/c1-3-25-27(42)13-11-22-7-4-8-26(31(22)25)34-33(43)35-32-29(51-34)9-5-10-30-28-14-12-23(50-28)19-54(30)36(32)53-37(52-35)56-21-39-16-6-18-55(39)24(15-17-39)20-57-38(2,40(44,45)46)41(47,48)49/h1,4,7-8,11,13,23-24,28,30,50H,5-6,9-10,12,14-21H2,2H3/t23-,24+,28+,30-,39+/m1/s1
InChIKeyANWAUNANWDMJDL-OZHGGYDISA-N
MW800.80 g/mol
LogP8.03
Rot. Bonds7

About (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene

(4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene (PubChem CID 169314969) has the molecular formula C41H40F8N6O2 and a molecular weight of 800.80 g/mol. Its IUPAC name is (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene.

Molecular Properties

Compound Name(4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene
PubChem CID169314969
Molecular FormulaC41H40F8N6O2
Molecular Weight800.80 g/mol
Exact Mass800.31
IUPAC Name(4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene
SMILESC#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COC(C)(C(F)(F)F)C(F)(F)F)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CCC4)c12
InChIInChI=1S/C41H40F8N6O2/c1-3-25-27(42)13-11-22-7-4-8-26(31(22)25)34-33(43)35-32-29(51-34)9-5-10-30-28-14-12-23(50-28)19-54(30)36(32)53-37(52-35)56-21-39-16-6-18-55(39)24(15-17-39)20-57-38(2,40(44,45)46)41(47,48)49/h1,4,7-8,11,13,23-24,28,30,50H,5-6,9-10,12,14-21H2,2H3/t23-,24+,28+,30-,39+/m1/s1
InChIKeyANWAUNANWDMJDL-OZHGGYDISA-N
XLogP8.03
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.80
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene?
The IUPAC name of (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene (CID 169314969) is (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene.
What is the SMILES notation for (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene?
The canonical SMILES for (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COC(C)(C(F)(F)F)C(F)(F)F)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CCC4)c12.
What is the InChIKey of (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene?
The InChIKey is ANWAUNANWDMJDL-OZHGGYDISA-N. The full InChI is InChI=1S/C41H40F8N6O2/c1-3-25-27(42)13-11-22-7-4-8-26(31(22)25)34-33(43)35-32-29(51-34)9-5-10-30-28-14-12-23(50-28)19-54(30)36(32)53-37(52-35)56-21-39-16-6-18-55(39)24(15-17-39)20-57-38(2,40(44,45)46)41(47,48)49/h1,4,7-8,11,13,23-24,28,30,50H,5-6,9-10,12,14-21H2,2H3/t23-,24+,28+,30-,39+/m1/s1.
What are the key properties of (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene?
(4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene has a molecular weight of 800.80 g/mol, XLogP of 8.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene is sourced from PubChem (CID 169314969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).