5-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-10-oxa-2,5,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol

C32H33F3N6O3 — CID 170594915

IUPAC5-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-10-oxa-2,5,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
SMILESCN1CCC2COc3nc(-c4cc(O)cc5cccc(F)c45)c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(c34)N2CC1
InChIInChI=1S/C32H33F3N6O3/c1-39-9-6-20-16-43-30-25-28(26(35)27(36-30)22-13-21(42)12-18-4-2-5-23(34)24(18)22)37-31(38-29(25)41(20)11-10-39)44-17-32-7-3-8-40(32)15-19(33)14-32/h2,4-5,12-13,19-20,42H,3,6-11,14-17H2,1H3/t19-,20?,32+/m1/s1
InChIKeyXEWFDGHYCCWDOX-FEMKAPKCSA-N
MW606.65 g/mol
LogP4.69
Rot. Bonds4

About 5-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-10-oxa-2,5,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol

5-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-10-oxa-2,5,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol (PubChem CID 170594915) has the molecular formula C32H33F3N6O3 and a molecular weight of 606.65 g/mol. Its IUPAC name is 5-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-10-oxa-2,5,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol.

Molecular Properties

Compound Name5-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-10-oxa-2,5,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
PubChem CID170594915
Molecular FormulaC32H33F3N6O3
Molecular Weight606.65 g/mol
Exact Mass606.26
IUPAC Name5-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-10-oxa-2,5,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
SMILESCN1CCC2COc3nc(-c4cc(O)cc5cccc(F)c45)c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(c34)N2CC1
InChIInChI=1S/C32H33F3N6O3/c1-39-9-6-20-16-43-30-25-28(26(35)27(36-30)22-13-21(42)12-18-4-2-5-23(34)24(18)22)37-31(38-29(25)41(20)11-10-39)44-17-32-7-3-8-40(32)15-19(33)14-32/h2,4-5,12-13,19-20,42H,3,6-11,14-17H2,1H3/t19-,20?,32+/m1/s1
InChIKeyXEWFDGHYCCWDOX-FEMKAPKCSA-N
XLogP4.69
TPSA87.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.65
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-10-oxa-2,5,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-10-oxa-2,5,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?
The IUPAC name of 5-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-10-oxa-2,5,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol (CID 170594915) is 5-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-10-oxa-2,5,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol.
What is the SMILES notation for 5-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-10-oxa-2,5,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?
The canonical SMILES for 5-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-10-oxa-2,5,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol is CN1CCC2COc3nc(-c4cc(O)cc5cccc(F)c45)c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(c34)N2CC1.
What is the InChIKey of 5-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-10-oxa-2,5,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?
The InChIKey is XEWFDGHYCCWDOX-FEMKAPKCSA-N. The full InChI is InChI=1S/C32H33F3N6O3/c1-39-9-6-20-16-43-30-25-28(26(35)27(36-30)22-13-21(42)12-18-4-2-5-23(34)24(18)22)37-31(38-29(25)41(20)11-10-39)44-17-32-7-3-8-40(32)15-19(33)14-32/h2,4-5,12-13,19-20,42H,3,6-11,14-17H2,1H3/t19-,20?,32+/m1/s1.
What are the key properties of 5-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-10-oxa-2,5,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?
5-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-10-oxa-2,5,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol has a molecular weight of 606.65 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-10-oxa-2,5,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol is sourced from PubChem (CID 170594915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).