5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[(2R,8S)-2-fluoro-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-pentaen-14-yl]naphthalen-2-ol

C36H35F3N6O2 — CID 169315043

IUPAC5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[(2R,8S)-2-fluoro-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-pentaen-14-yl]naphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CCC4)c12
InChIInChI=1S/C36H35F3N6O2/c1-2-23-25(38)9-7-19-13-22(46)14-24(29(19)23)32-31(39)33-30-27(41-32)5-3-6-28-26-10-8-21(40-26)17-45(28)34(30)43-35(42-33)47-18-36-11-4-12-44(36)16-20(37)15-36/h1,7,9,13-14,20-21,26,28,40,46H,3-6,8,10-12,15-18H2/t20-,21-,26+,28-,36+/m1/s1
InChIKeyXWJPHDJAZPMVLM-OZVTYUMCSA-N
MW640.71 g/mol
LogP5.41
Rot. Bonds4

About 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[(2R,8S)-2-fluoro-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-pentaen-14-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[(2R,8S)-2-fluoro-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-pentaen-14-yl]naphthalen-2-ol (PubChem CID 169315043) has the molecular formula C36H35F3N6O2 and a molecular weight of 640.71 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[(2R,8S)-2-fluoro-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-pentaen-14-yl]naphthalen-2-ol.

Molecular Properties

Compound Name5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[(2R,8S)-2-fluoro-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-pentaen-14-yl]naphthalen-2-ol
PubChem CID169315043
Molecular FormulaC36H35F3N6O2
Molecular Weight640.71 g/mol
Exact Mass640.28
IUPAC Name5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[(2R,8S)-2-fluoro-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-pentaen-14-yl]naphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CCC4)c12
InChIInChI=1S/C36H35F3N6O2/c1-2-23-25(38)9-7-19-13-22(46)14-24(29(19)23)32-31(39)33-30-27(41-32)5-3-6-28-26-10-8-21(40-26)17-45(28)34(30)43-35(42-33)47-18-36-11-4-12-44(36)16-20(37)15-36/h1,7,9,13-14,20-21,26,28,40,46H,3-6,8,10-12,15-18H2/t20-,21-,26+,28-,36+/m1/s1
InChIKeyXWJPHDJAZPMVLM-OZVTYUMCSA-N
XLogP5.41
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.71
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[(2R,8S)-2-fluoro-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-pentaen-14-yl]naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[(2R,8S)-2-fluoro-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-pentaen-14-yl]naphthalen-2-ol?
The IUPAC name of 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[(2R,8S)-2-fluoro-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-pentaen-14-yl]naphthalen-2-ol (CID 169315043) is 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[(2R,8S)-2-fluoro-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-pentaen-14-yl]naphthalen-2-ol.
What is the SMILES notation for 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[(2R,8S)-2-fluoro-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-pentaen-14-yl]naphthalen-2-ol?
The canonical SMILES for 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[(2R,8S)-2-fluoro-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-pentaen-14-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CCC4)c12.
What is the InChIKey of 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[(2R,8S)-2-fluoro-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-pentaen-14-yl]naphthalen-2-ol?
The InChIKey is XWJPHDJAZPMVLM-OZVTYUMCSA-N. The full InChI is InChI=1S/C36H35F3N6O2/c1-2-23-25(38)9-7-19-13-22(46)14-24(29(19)23)32-31(39)33-30-27(41-32)5-3-6-28-26-10-8-21(40-26)17-45(28)34(30)43-35(42-33)47-18-36-11-4-12-44(36)16-20(37)15-36/h1,7,9,13-14,20-21,26,28,40,46H,3-6,8,10-12,15-18H2/t20-,21-,26+,28-,36+/m1/s1.
What are the key properties of 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[(2R,8S)-2-fluoro-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-pentaen-14-yl]naphthalen-2-ol?
5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[(2R,8S)-2-fluoro-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-pentaen-14-yl]naphthalen-2-ol has a molecular weight of 640.71 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[(2R,8S)-2-fluoro-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-pentaen-14-yl]naphthalen-2-ol is sourced from PubChem (CID 169315043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).