[(3S,8S)-8-[[(4R,7S,8S)-13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-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-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate

C38H36F5N7O5 — CID 169314933

IUPAC[(3S,8S)-8-[[(4R,7S,8S)-13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-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-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COC(=O)N(C)C(F)(F)F)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12
InChIInChI=1S/C38H36F5N7O5/c1-3-23-25(39)7-5-19-13-22(51)14-24(28(19)23)31-30(40)32-29-33(49-15-20-6-8-26(44-20)27(49)17-53-34(29)45-31)47-35(46-32)55-18-37-10-4-12-50(37)21(9-11-37)16-54-36(52)48(2)38(41,42)43/h1,5,7,13-14,20-21,26-27,44,51H,4,6,8-12,15-18H2,2H3/t20-,21+,26+,27-,37+/m1/s1
InChIKeyUCVIEJTVMVPEJJ-FILHYTLOSA-N
MW765.74 g/mol
LogP5.48
Rot. Bonds6

About [(3S,8S)-8-[[(4R,7S,8S)-13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-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-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate

[(3S,8S)-8-[[(4R,7S,8S)-13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-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-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate (PubChem CID 169314933) has the molecular formula C38H36F5N7O5 and a molecular weight of 765.74 g/mol. Its IUPAC name is [(3S,8S)-8-[[(4R,7S,8S)-13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-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-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate.

Molecular Properties

Compound Name[(3S,8S)-8-[[(4R,7S,8S)-13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-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-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate
PubChem CID169314933
Molecular FormulaC38H36F5N7O5
Molecular Weight765.74 g/mol
Exact Mass765.27
IUPAC Name[(3S,8S)-8-[[(4R,7S,8S)-13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-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-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COC(=O)N(C)C(F)(F)F)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12
InChIInChI=1S/C38H36F5N7O5/c1-3-23-25(39)7-5-19-13-22(51)14-24(28(19)23)31-30(40)32-29-33(49-15-20-6-8-26(44-20)27(49)17-53-34(29)45-31)47-35(46-32)55-18-37-10-4-12-50(37)21(9-11-37)16-54-36(52)48(2)38(41,42)43/h1,5,7,13-14,20-21,26-27,44,51H,4,6,8-12,15-18H2,2H3/t20-,21+,26+,27-,37+/m1/s1
InChIKeyUCVIEJTVMVPEJJ-FILHYTLOSA-N
XLogP5.48
TPSA125.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.74
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3S,8S)-8-[[(4R,7S,8S)-13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-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-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8S)-8-[[(4R,7S,8S)-13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-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-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate?
The IUPAC name of [(3S,8S)-8-[[(4R,7S,8S)-13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-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-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate (CID 169314933) is [(3S,8S)-8-[[(4R,7S,8S)-13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-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-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate.
What is the SMILES notation for [(3S,8S)-8-[[(4R,7S,8S)-13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-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-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate?
The canonical SMILES for [(3S,8S)-8-[[(4R,7S,8S)-13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-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-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COC(=O)N(C)C(F)(F)F)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12.
What is the InChIKey of [(3S,8S)-8-[[(4R,7S,8S)-13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-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-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate?
The InChIKey is UCVIEJTVMVPEJJ-FILHYTLOSA-N. The full InChI is InChI=1S/C38H36F5N7O5/c1-3-23-25(39)7-5-19-13-22(51)14-24(28(19)23)31-30(40)32-29-33(49-15-20-6-8-26(44-20)27(49)17-53-34(29)45-31)47-35(46-32)55-18-37-10-4-12-50(37)21(9-11-37)16-54-36(52)48(2)38(41,42)43/h1,5,7,13-14,20-21,26-27,44,51H,4,6,8-12,15-18H2,2H3/t20-,21+,26+,27-,37+/m1/s1.
What are the key properties of [(3S,8S)-8-[[(4R,7S,8S)-13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-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-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate?
[(3S,8S)-8-[[(4R,7S,8S)-13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-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-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate has a molecular weight of 765.74 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S)-8-[[(4R,7S,8S)-13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-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-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate is sourced from PubChem (CID 169314933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).