5-ethyl-6-fluoro-4-[(6S,7R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-propyl-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol

C37H42F3N5O2 — CID 169315568

IUPAC5-ethyl-6-fluoro-4-[(6S,7R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-propyl-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol
SMILESCCC[C@@H]1NCCN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cc(O)cc6ccc(F)c(CC)c56)cc(c34)CC[C@H]12
InChIInChI=1S/C37H42F3N5O2/c1-3-6-29-30-10-8-22-16-27(26-17-24(46)15-21-7-9-28(39)25(4-2)31(21)26)33(40)34-32(22)35(45(30)14-12-41-29)43-36(42-34)47-20-37-11-5-13-44(37)19-23(38)18-37/h7,9,15-17,23,29-30,41,46H,3-6,8,10-14,18-20H2,1-2H3/t23-,29+,30-,37+/m1/s1
InChIKeyAEZVBYIWDNOMFW-HCBLJGGQSA-N
MW645.77 g/mol
LogP6.84
Rot. Bonds7

About 5-ethyl-6-fluoro-4-[(6S,7R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-propyl-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol

5-ethyl-6-fluoro-4-[(6S,7R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-propyl-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol (PubChem CID 169315568) has the molecular formula C37H42F3N5O2 and a molecular weight of 645.77 g/mol. Its IUPAC name is 5-ethyl-6-fluoro-4-[(6S,7R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-propyl-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol.

Molecular Properties

Compound Name5-ethyl-6-fluoro-4-[(6S,7R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-propyl-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol
PubChem CID169315568
Molecular FormulaC37H42F3N5O2
Molecular Weight645.77 g/mol
Exact Mass645.33
IUPAC Name5-ethyl-6-fluoro-4-[(6S,7R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-propyl-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol
SMILESCCC[C@@H]1NCCN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cc(O)cc6ccc(F)c(CC)c56)cc(c34)CC[C@H]12
InChIInChI=1S/C37H42F3N5O2/c1-3-6-29-30-10-8-22-16-27(26-17-24(46)15-21-7-9-28(39)25(4-2)31(21)26)33(40)34-32(22)35(45(30)14-12-41-29)43-36(42-34)47-20-37-11-5-13-44(37)19-23(38)18-37/h7,9,15-17,23,29-30,41,46H,3-6,8,10-14,18-20H2,1-2H3/t23-,29+,30-,37+/m1/s1
InChIKeyAEZVBYIWDNOMFW-HCBLJGGQSA-N
XLogP6.84
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.77
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-ethyl-6-fluoro-4-[(6S,7R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-propyl-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-fluoro-4-[(6S,7R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-propyl-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol?
The IUPAC name of 5-ethyl-6-fluoro-4-[(6S,7R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-propyl-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol (CID 169315568) is 5-ethyl-6-fluoro-4-[(6S,7R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-propyl-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol.
What is the SMILES notation for 5-ethyl-6-fluoro-4-[(6S,7R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-propyl-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol?
The canonical SMILES for 5-ethyl-6-fluoro-4-[(6S,7R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-propyl-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol is CCC[C@@H]1NCCN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cc(O)cc6ccc(F)c(CC)c56)cc(c34)CC[C@H]12.
What is the InChIKey of 5-ethyl-6-fluoro-4-[(6S,7R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-propyl-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol?
The InChIKey is AEZVBYIWDNOMFW-HCBLJGGQSA-N. The full InChI is InChI=1S/C37H42F3N5O2/c1-3-6-29-30-10-8-22-16-27(26-17-24(46)15-21-7-9-28(39)25(4-2)31(21)26)33(40)34-32(22)35(45(30)14-12-41-29)43-36(42-34)47-20-37-11-5-13-44(37)19-23(38)18-37/h7,9,15-17,23,29-30,41,46H,3-6,8,10-14,18-20H2,1-2H3/t23-,29+,30-,37+/m1/s1.
What are the key properties of 5-ethyl-6-fluoro-4-[(6S,7R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-propyl-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol?
5-ethyl-6-fluoro-4-[(6S,7R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-propyl-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol has a molecular weight of 645.77 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-fluoro-4-[(6S,7R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-propyl-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol is sourced from PubChem (CID 169315568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).