6-fluoro-4-[(4R,7S,8S)-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol

C33H30F6N6O4 — CID 169315274

IUPAC6-fluoro-4-[(4R,7S,8S)-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol
SMILESOc1cc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2CO3)c2c(OC(F)(F)F)c(F)ccc2c1
InChIInChI=1S/C33H30F6N6O4/c34-16-10-32(6-1-7-44(32)11-16)14-48-31-42-27-24-29(43-31)45-12-17-3-5-21(40-17)22(45)13-47-30(24)41-26(25(27)36)19-9-18(46)8-15-2-4-20(35)28(23(15)19)49-33(37,38)39/h2,4,8-9,16-17,21-22,40,46H,1,3,5-7,10-14H2/t16-,17-,21+,22-,32+/m1/s1
InChIKeyXUIAWHPVIDEZRJ-RMYDHMCTSA-N
MW688.63 g/mol
LogP5.38
Rot. Bonds5

About 6-fluoro-4-[(4R,7S,8S)-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol

6-fluoro-4-[(4R,7S,8S)-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol (PubChem CID 169315274) has the molecular formula C33H30F6N6O4 and a molecular weight of 688.63 g/mol. Its IUPAC name is 6-fluoro-4-[(4R,7S,8S)-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol.

Molecular Properties

Compound Name6-fluoro-4-[(4R,7S,8S)-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol
PubChem CID169315274
Molecular FormulaC33H30F6N6O4
Molecular Weight688.63 g/mol
Exact Mass688.22
IUPAC Name6-fluoro-4-[(4R,7S,8S)-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol
SMILESOc1cc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2CO3)c2c(OC(F)(F)F)c(F)ccc2c1
InChIInChI=1S/C33H30F6N6O4/c34-16-10-32(6-1-7-44(32)11-16)14-48-31-42-27-24-29(43-31)45-12-17-3-5-21(40-17)22(45)13-47-30(24)41-26(25(27)36)19-9-18(46)8-15-2-4-20(35)28(23(15)19)49-33(37,38)39/h2,4,8-9,16-17,21-22,40,46H,1,3,5-7,10-14H2/t16-,17-,21+,22-,32+/m1/s1
InChIKeyXUIAWHPVIDEZRJ-RMYDHMCTSA-N
XLogP5.38
TPSA105.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.63
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-fluoro-4-[(4R,7S,8S)-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[(4R,7S,8S)-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol?
The IUPAC name of 6-fluoro-4-[(4R,7S,8S)-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol (CID 169315274) is 6-fluoro-4-[(4R,7S,8S)-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol.
What is the SMILES notation for 6-fluoro-4-[(4R,7S,8S)-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol?
The canonical SMILES for 6-fluoro-4-[(4R,7S,8S)-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol is Oc1cc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2CO3)c2c(OC(F)(F)F)c(F)ccc2c1.
What is the InChIKey of 6-fluoro-4-[(4R,7S,8S)-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol?
The InChIKey is XUIAWHPVIDEZRJ-RMYDHMCTSA-N. The full InChI is InChI=1S/C33H30F6N6O4/c34-16-10-32(6-1-7-44(32)11-16)14-48-31-42-27-24-29(43-31)45-12-17-3-5-21(40-17)22(45)13-47-30(24)41-26(25(27)36)19-9-18(46)8-15-2-4-20(35)28(23(15)19)49-33(37,38)39/h2,4,8-9,16-17,21-22,40,46H,1,3,5-7,10-14H2/t16-,17-,21+,22-,32+/m1/s1.
What are the key properties of 6-fluoro-4-[(4R,7S,8S)-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol?
6-fluoro-4-[(4R,7S,8S)-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol has a molecular weight of 688.63 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[(4R,7S,8S)-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol is sourced from PubChem (CID 169315274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).