(4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene

C38H37F5N6O2 — CID 169314975

IUPAC(4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
SMILESC#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COCC(F)(F)F)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12
InChIInChI=1S/C38H37F5N6O2/c1-2-24-26(39)9-7-21-5-3-6-25(30(21)24)33-32(40)34-31-28(45-33)11-12-29-27-10-8-22(44-27)17-48(29)35(31)47-36(46-34)51-19-37-14-4-16-49(37)23(13-15-37)18-50-20-38(41,42)43/h1,3,5-7,9,22-23,27,29,44H,4,8,10-20H2/t22-,23+,27+,29-,37+/m1/s1
InChIKeyONGAXSJHUAWQPS-HLMGDXJASA-N
MW704.74 g/mol
LogP6.31
Rot. Bonds7

About (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene

(4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene (PubChem CID 169314975) has the molecular formula C38H37F5N6O2 and a molecular weight of 704.74 g/mol. Its IUPAC name is (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene.

Molecular Properties

Compound Name(4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
PubChem CID169314975
Molecular FormulaC38H37F5N6O2
Molecular Weight704.74 g/mol
Exact Mass704.29
IUPAC Name(4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
SMILESC#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COCC(F)(F)F)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12
InChIInChI=1S/C38H37F5N6O2/c1-2-24-26(39)9-7-21-5-3-6-25(30(21)24)33-32(40)34-31-28(45-33)11-12-29-27-10-8-22(44-27)17-48(29)35(31)47-36(46-34)51-19-37-14-4-16-49(37)23(13-15-37)18-50-20-38(41,42)43/h1,3,5-7,9,22-23,27,29,44H,4,8,10-20H2/t22-,23+,27+,29-,37+/m1/s1
InChIKeyONGAXSJHUAWQPS-HLMGDXJASA-N
XLogP6.31
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.74
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?
The IUPAC name of (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene (CID 169314975) is (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene.
What is the SMILES notation for (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?
The canonical SMILES for (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COCC(F)(F)F)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12.
What is the InChIKey of (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?
The InChIKey is ONGAXSJHUAWQPS-HLMGDXJASA-N. The full InChI is InChI=1S/C38H37F5N6O2/c1-2-24-26(39)9-7-21-5-3-6-25(30(21)24)33-32(40)34-31-28(45-33)11-12-29-27-10-8-22(44-27)17-48(29)35(31)47-36(46-34)51-19-37-14-4-16-49(37)23(13-15-37)18-50-20-38(41,42)43/h1,3,5-7,9,22-23,27,29,44H,4,8,10-20H2/t22-,23+,27+,29-,37+/m1/s1.
What are the key properties of (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?
(4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene has a molecular weight of 704.74 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene is sourced from PubChem (CID 169314975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).