5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(1,4-oxazepan-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

C36H36F2N6O4 — CID 169314954

IUPAC5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(1,4-oxazepan-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(CN7CCCOCC7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12
InChIInChI=1S/C36H36F2N6O4/c1-2-23-25(37)6-4-20-14-22(45)15-24(28(20)23)31-30(38)32-29-33(44-16-21-5-7-26(39-21)27(44)17-47-34(29)40-31)42-35(41-32)48-19-36(8-9-36)18-43-10-3-12-46-13-11-43/h1,4,6,14-15,21,26-27,39,45H,3,5,7-13,16-19H2/t21-,26+,27-/m1/s1
InChIKeyKDTIKYOXXVKIJL-COFKYPDJSA-N
MW654.72 g/mol
LogP4.39
Rot. Bonds6

About 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(1,4-oxazepan-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-(1,4-oxazepan-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 169314954) has the molecular formula C36H36F2N6O4 and a molecular weight of 654.72 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(1,4-oxazepan-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-(1,4-oxazepan-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 CID169314954
Molecular FormulaC36H36F2N6O4
Molecular Weight654.72 g/mol
Exact Mass654.28
IUPAC Name5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(1,4-oxazepan-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(CN7CCCOCC7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12
InChIInChI=1S/C36H36F2N6O4/c1-2-23-25(37)6-4-20-14-22(45)15-24(28(20)23)31-30(38)32-29-33(44-16-21-5-7-26(39-21)27(44)17-47-34(29)40-31)42-35(41-32)48-19-36(8-9-36)18-43-10-3-12-46-13-11-43/h1,4,6,14-15,21,26-27,39,45H,3,5,7-13,16-19H2/t21-,26+,27-/m1/s1
InChIKeyKDTIKYOXXVKIJL-COFKYPDJSA-N
XLogP4.39
TPSA105.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.72
LogP ≤ 54.39
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-(1,4-oxazepan-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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Related Compounds

4-[4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 156125195
KRAS G12D inhibitor 1
CID 156125323
US20230339981, Example 17
CID 169315675
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(dimethylamino)ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 156117600
4-[4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(methylamino)-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 168288248
US20230339981, Example 4
CID 169315622
US11453683, Example 140
CID 156124831
US20230339981, Example 2
CID 167187440
US20230279025, Example 469
CID 168679344
US20230339981, Example 45
CID 169314933
US20230339981, Example 138
CID 169314943
US20230339981, Example 78
CID 169314946

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(1,4-oxazepan-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-(1,4-oxazepan-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 169314954) is 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(1,4-oxazepan-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-(1,4-oxazepan-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-(1,4-oxazepan-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(CN7CCCOCC7)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-(1,4-oxazepan-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 KDTIKYOXXVKIJL-COFKYPDJSA-N. The full InChI is InChI=1S/C36H36F2N6O4/c1-2-23-25(37)6-4-20-14-22(45)15-24(28(20)23)31-30(38)32-29-33(44-16-21-5-7-26(39-21)27(44)17-47-34(29)40-31)42-35(41-32)48-19-36(8-9-36)18-43-10-3-12-46-13-11-43/h1,4,6,14-15,21,26-27,39,45H,3,5,7-13,16-19H2/t21-,26+,27-/m1/s1.
What are the key properties of 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(1,4-oxazepan-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-(1,4-oxazepan-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 654.72 g/mol, XLogP of 4.39, 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-(1,4-oxazepan-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 169314954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).