[(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 azepane-1-carboxylate

C42H45F2N7O5 — CID 169315186

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 azepane-1-carboxylate
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COC(=O)N6CCCCCC6)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12
InChIInChI=1S/C42H45F2N7O5/c1-2-28-30(43)10-8-24-18-27(52)19-29(33(24)28)36-35(44)37-34-38(50-20-25-9-11-31(45-25)32(50)22-54-39(34)46-36)48-40(47-37)56-23-42-13-7-17-51(42)26(12-14-42)21-55-41(53)49-15-5-3-4-6-16-49/h1,8,10,18-19,25-26,31-32,45,52H,3-7,9,11-17,20-23H2/t25-,26+,31+,32-,42+/m1/s1
InChIKeyCIXNZYZXOQPJSJ-CFKLFXBPSA-N
MW765.86 g/mol
LogP5.90
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 azepane-1-carboxylate

[(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 azepane-1-carboxylate (PubChem CID 169315186) has the molecular formula C42H45F2N7O5 and a molecular weight of 765.86 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 azepane-1-carboxylate.

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 azepane-1-carboxylate
PubChem CID169315186
Molecular FormulaC42H45F2N7O5
Molecular Weight765.86 g/mol
Exact Mass765.35
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 azepane-1-carboxylate
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COC(=O)N6CCCCCC6)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12
InChIInChI=1S/C42H45F2N7O5/c1-2-28-30(43)10-8-24-18-27(52)19-29(33(24)28)36-35(44)37-34-38(50-20-25-9-11-31(45-25)32(50)22-54-39(34)46-36)48-40(47-37)56-23-42-13-7-17-51(42)26(12-14-42)21-55-41(53)49-15-5-3-4-6-16-49/h1,8,10,18-19,25-26,31-32,45,52H,3-7,9,11-17,20-23H2/t25-,26+,31+,32-,42+/m1/s1
InChIKeyCIXNZYZXOQPJSJ-CFKLFXBPSA-N
XLogP5.90
TPSA125.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.86
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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 azepane-1-carboxylate 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 azepane-1-carboxylate?
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 azepane-1-carboxylate (CID 169315186) 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 azepane-1-carboxylate.
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 azepane-1-carboxylate?
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 azepane-1-carboxylate is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COC(=O)N6CCCCCC6)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 azepane-1-carboxylate?
The InChIKey is CIXNZYZXOQPJSJ-CFKLFXBPSA-N. The full InChI is InChI=1S/C42H45F2N7O5/c1-2-28-30(43)10-8-24-18-27(52)19-29(33(24)28)36-35(44)37-34-38(50-20-25-9-11-31(45-25)32(50)22-54-39(34)46-36)48-40(47-37)56-23-42-13-7-17-51(42)26(12-14-42)21-55-41(53)49-15-5-3-4-6-16-49/h1,8,10,18-19,25-26,31-32,45,52H,3-7,9,11-17,20-23H2/t25-,26+,31+,32-,42+/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 azepane-1-carboxylate?
[(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 azepane-1-carboxylate has a molecular weight of 765.86 g/mol, XLogP of 5.90, 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 azepane-1-carboxylate is sourced from PubChem (CID 169315186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).