(4R,7S,8S,9S)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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

C36H35F3N6O2 — CID 169314986

IUPAC(4R,7S,8S,9S)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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
SMILESC#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3[C@H](CC)O4)c12
InChIInChI=1S/C36H35F3N6O2/c1-3-22-24(38)11-9-19-7-5-8-23(27(19)22)30-29(39)31-28-33(43-35(42-31)46-18-36-13-6-14-44(36)16-20(37)15-36)45-17-21-10-12-25(40-21)32(45)26(4-2)47-34(28)41-30/h1,5,7-9,11,20-21,25-26,32,40H,4,6,10,12-18H2,2H3/t20-,21-,25+,26+,32+,36+/m1/s1
InChIKeyPTHFBXHWCFPOCL-IMNBBQNWSA-N
MW640.71 g/mol
LogP5.54
Rot. Bonds5

About (4R,7S,8S,9S)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 169314986) has the molecular formula C36H35F3N6O2 and a molecular weight of 640.71 g/mol. Its IUPAC name is (4R,7S,8S,9S)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 CID169314986
Molecular FormulaC36H35F3N6O2
Molecular Weight640.71 g/mol
Exact Mass640.28
IUPAC Name(4R,7S,8S,9S)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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
SMILESC#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3[C@H](CC)O4)c12
InChIInChI=1S/C36H35F3N6O2/c1-3-22-24(38)11-9-19-7-5-8-23(27(19)22)30-29(39)31-28-33(43-35(42-31)46-18-36-13-6-14-44(36)16-20(37)15-36)45-17-21-10-12-25(40-21)32(45)26(4-2)47-34(28)41-30/h1,5,7-9,11,20-21,25-26,32,40H,4,6,10,12-18H2,2H3/t20-,21-,25+,26+,32+,36+/m1/s1
InChIKeyPTHFBXHWCFPOCL-IMNBBQNWSA-N
XLogP5.54
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.71
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,7S,8S,9S)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 with MolForge

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Related Compounds

US20230339981, Example 17
CID 169315675
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine
CID 164521268
4-[4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(methylamino)-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 168288248
US20230339981, Example 4
CID 169315622
US11453683, Example 410
CID 156124761
US20230339981, Example 2
CID 167187440
US20230339981, Example 45
CID 169314933
US20230339981, Example 138
CID 169314943
US20230339981, Example 195
CID 169314951
US20230339981, Example 35
CID 169314954
US20230339981, Example 55
CID 169314968
US20230339981, Example 115
CID 169314969

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8S,9S)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 169314986) is (4R,7S,8S,9S)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3[C@H](CC)O4)c12.
What is the InChIKey of (4R,7S,8S,9S)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 PTHFBXHWCFPOCL-IMNBBQNWSA-N. The full InChI is InChI=1S/C36H35F3N6O2/c1-3-22-24(38)11-9-19-7-5-8-23(27(19)22)30-29(39)31-28-33(43-35(42-31)46-18-36-13-6-14-44(36)16-20(37)15-36)45-17-21-10-12-25(40-21)32(45)26(4-2)47-34(28)41-30/h1,5,7-9,11,20-21,25-26,32,40H,4,6,10,12-18H2,2H3/t20-,21-,25+,26+,32+,36+/m1/s1.
What are the key properties of (4R,7S,8S,9S)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 640.71 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8S,9S)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 169314986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).