(4R,7S,8S,9S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene

C36H36F2N6O — CID 169315261

IUPAC(4R,7S,8S,9S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-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(OCC67CCCN6CCC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@@H]3[C@@H](C)C4)c12
InChIInChI=1S/C36H36F2N6O/c1-3-23-25(37)11-9-21-7-4-8-24(28(21)23)31-30(38)32-29-27(40-31)17-20(2)33-26-12-10-22(39-26)18-44(33)34(29)42-35(41-32)45-19-36-13-5-15-43(36)16-6-14-36/h1,4,7-9,11,20,22,26,33,39H,5-6,10,12-19H2,2H3/t20-,22+,26-,33-/m0/s1
InChIKeyORODMBAIJZBYSB-XHTIIVLJSA-N
MW606.72 g/mol
LogP5.61
Rot. Bonds4

About (4R,7S,8S,9S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-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,8S,9S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-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 169315261) has the molecular formula C36H36F2N6O and a molecular weight of 606.72 g/mol. Its IUPAC name is (4R,7S,8S,9S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-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,8S,9S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-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 CID169315261
Molecular FormulaC36H36F2N6O
Molecular Weight606.72 g/mol
Exact Mass606.29
IUPAC Name(4R,7S,8S,9S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-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(OCC67CCCN6CCC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@@H]3[C@@H](C)C4)c12
InChIInChI=1S/C36H36F2N6O/c1-3-23-25(37)11-9-21-7-4-8-24(28(21)23)31-30(38)32-29-27(40-31)17-20(2)33-26-12-10-22(39-26)18-44(33)34(29)42-35(41-32)45-19-36-13-5-15-43(36)16-6-14-36/h1,4,7-9,11,20,22,26,33,39H,5-6,10,12-19H2,2H3/t20-,22+,26-,33-/m0/s1
InChIKeyORODMBAIJZBYSB-XHTIIVLJSA-N
XLogP5.61
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,7S,8S,9S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-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,8S,9S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-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,8S,9S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-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 169315261) is (4R,7S,8S,9S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-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,8S,9S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-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,8S,9S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-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(OCC67CCCN6CCC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@@H]3[C@@H](C)C4)c12.
What is the InChIKey of (4R,7S,8S,9S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-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 ORODMBAIJZBYSB-XHTIIVLJSA-N. The full InChI is InChI=1S/C36H36F2N6O/c1-3-23-25(37)11-9-21-7-4-8-24(28(21)23)31-30(38)32-29-27(40-31)17-20(2)33-26-12-10-22(39-26)18-44(33)34(29)42-35(41-32)45-19-36-13-5-15-43(36)16-6-14-36/h1,4,7-9,11,20,22,26,33,39H,5-6,10,12-19H2,2H3/t20-,22+,26-,33-/m0/s1.
What are the key properties of (4R,7S,8S,9S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-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,8S,9S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-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 606.72 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8S,9S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-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 169315261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).