5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol

C35H34F2N6O4 — CID 169315215

IUPAC5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CCOCC7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12
InChIInChI=1S/C35H34F2N6O4/c1-2-22-24(36)5-3-19-13-21(44)14-23(27(19)22)30-29(37)31-28-32(43-15-20-4-6-25(38-20)26(43)16-46-33(28)39-30)41-34(40-31)47-18-35(7-8-35)17-42-9-11-45-12-10-42/h1,3,5,13-14,20,25-26,38,44H,4,6-12,15-18H2/t20-,25+,26-/m1/s1
InChIKeyJQADGZCFGZVFDH-RFLWCCGPSA-N
MW640.69 g/mol
LogP4.00
Rot. Bonds6

About 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol (PubChem CID 169315215) has the molecular formula C35H34F2N6O4 and a molecular weight of 640.69 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol.

Molecular Properties

Compound Name5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol
PubChem CID169315215
Molecular FormulaC35H34F2N6O4
Molecular Weight640.69 g/mol
Exact Mass640.26
IUPAC Name5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CCOCC7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12
InChIInChI=1S/C35H34F2N6O4/c1-2-22-24(36)5-3-19-13-21(44)14-23(27(19)22)30-29(37)31-28-32(43-15-20-4-6-25(38-20)26(43)16-46-33(28)39-30)41-34(40-31)47-18-35(7-8-35)17-42-9-11-45-12-10-42/h1,3,5,13-14,20,25-26,38,44H,4,6-12,15-18H2/t20-,25+,26-/m1/s1
InChIKeyJQADGZCFGZVFDH-RFLWCCGPSA-N
XLogP4.00
TPSA105.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.69
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol?
The IUPAC name of 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol (CID 169315215) is 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol.
What is the SMILES notation for 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol?
The canonical SMILES for 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CCOCC7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12.
What is the InChIKey of 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol?
The InChIKey is JQADGZCFGZVFDH-RFLWCCGPSA-N. The full InChI is InChI=1S/C35H34F2N6O4/c1-2-22-24(36)5-3-19-13-21(44)14-23(27(19)22)30-29(37)31-28-32(43-15-20-4-6-25(38-20)26(43)16-46-33(28)39-30)41-34(40-31)47-18-35(7-8-35)17-42-9-11-45-12-10-42/h1,3,5,13-14,20,25-26,38,44H,4,6-12,15-18H2/t20-,25+,26-/m1/s1.
What are the key properties of 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol?
5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol has a molecular weight of 640.69 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]naphthalen-2-ol is sourced from PubChem (CID 169315215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).