22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-21-fluoro-1'-methylspiro[9,17-dioxa-2,13,19,23,26,27-hexazapentacyclo[16.7.1.12,7.14,7.020,25]octacosa-1(26),18,20,22,24-pentaene-15,2'-pyrrolidine]-12-one

C36H37F2N7O4 — CID 166137141

IUPAC22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-21-fluoro-1'-methylspiro[9,17-dioxa-2,13,19,23,26,27-hexazapentacyclo[16.7.1.12,7.14,7.020,25]octacosa-1(26),18,20,22,24-pentaene-15,2'-pyrrolidine]-12-one
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)OCC3(CCCN3C)CNC(=O)CCOCC34CCC(CN5C3)N4)c12
InChIInChI=1S/C36H37F2N7O4/c1-3-24-27(37)6-5-21-13-23(46)14-25(29(21)24)31-30(38)32-26(15-39-31)33-42-34(41-32)49-20-36(9-4-11-44(36)2)17-40-28(47)8-12-48-19-35-10-7-22(43-35)16-45(33)18-35/h1,5-6,13-15,22,43,46H,4,7-12,16-20H2,2H3,(H,40,47)
InChIKeyRPQLTDOFQSFVOM-UHFFFAOYSA-N
MW669.73 g/mol
LogP3.50
Rot. Bonds1

About 22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-21-fluoro-1'-methylspiro[9,17-dioxa-2,13,19,23,26,27-hexazapentacyclo[16.7.1.12,7.14,7.020,25]octacosa-1(26),18,20,22,24-pentaene-15,2'-pyrrolidine]-12-one

22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-21-fluoro-1'-methylspiro[9,17-dioxa-2,13,19,23,26,27-hexazapentacyclo[16.7.1.12,7.14,7.020,25]octacosa-1(26),18,20,22,24-pentaene-15,2'-pyrrolidine]-12-one (PubChem CID 166137141) has the molecular formula C36H37F2N7O4 and a molecular weight of 669.73 g/mol. Its IUPAC name is 22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-21-fluoro-1'-methylspiro[9,17-dioxa-2,13,19,23,26,27-hexazapentacyclo[16.7.1.12,7.14,7.020,25]octacosa-1(26),18,20,22,24-pentaene-15,2'-pyrrolidine]-12-one.

Molecular Properties

Compound Name22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-21-fluoro-1'-methylspiro[9,17-dioxa-2,13,19,23,26,27-hexazapentacyclo[16.7.1.12,7.14,7.020,25]octacosa-1(26),18,20,22,24-pentaene-15,2'-pyrrolidine]-12-one
PubChem CID166137141
Molecular FormulaC36H37F2N7O4
Molecular Weight669.73 g/mol
Exact Mass669.29
IUPAC Name22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-21-fluoro-1'-methylspiro[9,17-dioxa-2,13,19,23,26,27-hexazapentacyclo[16.7.1.12,7.14,7.020,25]octacosa-1(26),18,20,22,24-pentaene-15,2'-pyrrolidine]-12-one
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)OCC3(CCCN3C)CNC(=O)CCOCC34CCC(CN5C3)N4)c12
InChIInChI=1S/C36H37F2N7O4/c1-3-24-27(37)6-5-21-13-23(46)14-25(29(21)24)31-30(38)32-26(15-39-31)33-42-34(41-32)49-20-36(9-4-11-44(36)2)17-40-28(47)8-12-48-19-35-10-7-22(43-35)16-45(33)18-35/h1,5-6,13-15,22,43,46H,4,7-12,16-20H2,2H3,(H,40,47)
InChIKeyRPQLTDOFQSFVOM-UHFFFAOYSA-N
XLogP3.50
TPSA124.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.73
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-21-fluoro-1'-methylspiro[9,17-dioxa-2,13,19,23,26,27-hexazapentacyclo[16.7.1.12,7.14,7.020,25]octacosa-1(26),18,20,22,24-pentaene-15,2'-pyrrolidine]-12-one with MolForge

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Related Compounds

Mrtx-1133
CID 156124857
4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
CID 156117314
4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol
CID 162369732
4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
CID 162369733
4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
CID 162369734
US11453683, Example 2
CID 155211114
5-Chloro-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]naphthalen-2-ol
CID 156124808
KRAS G12D inhibitor 5
CID 156124862
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 156124864
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
CID 156124898
5-Chloro-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]-6-fluoronaphthalen-2-ol
CID 156124910
4-(4-((1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-((tetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)pyrido[4,3-d]pyrimidin-7-yl)-5-ethynylnaphthalen-2-ol
CID 156124936

Frequently Asked Questions

What is the IUPAC name of 22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-21-fluoro-1'-methylspiro[9,17-dioxa-2,13,19,23,26,27-hexazapentacyclo[16.7.1.12,7.14,7.020,25]octacosa-1(26),18,20,22,24-pentaene-15,2'-pyrrolidine]-12-one?
The IUPAC name of 22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-21-fluoro-1'-methylspiro[9,17-dioxa-2,13,19,23,26,27-hexazapentacyclo[16.7.1.12,7.14,7.020,25]octacosa-1(26),18,20,22,24-pentaene-15,2'-pyrrolidine]-12-one (CID 166137141) is 22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-21-fluoro-1'-methylspiro[9,17-dioxa-2,13,19,23,26,27-hexazapentacyclo[16.7.1.12,7.14,7.020,25]octacosa-1(26),18,20,22,24-pentaene-15,2'-pyrrolidine]-12-one.
What is the SMILES notation for 22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-21-fluoro-1'-methylspiro[9,17-dioxa-2,13,19,23,26,27-hexazapentacyclo[16.7.1.12,7.14,7.020,25]octacosa-1(26),18,20,22,24-pentaene-15,2'-pyrrolidine]-12-one?
The canonical SMILES for 22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-21-fluoro-1'-methylspiro[9,17-dioxa-2,13,19,23,26,27-hexazapentacyclo[16.7.1.12,7.14,7.020,25]octacosa-1(26),18,20,22,24-pentaene-15,2'-pyrrolidine]-12-one is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)OCC3(CCCN3C)CNC(=O)CCOCC34CCC(CN5C3)N4)c12.
What is the InChIKey of 22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-21-fluoro-1'-methylspiro[9,17-dioxa-2,13,19,23,26,27-hexazapentacyclo[16.7.1.12,7.14,7.020,25]octacosa-1(26),18,20,22,24-pentaene-15,2'-pyrrolidine]-12-one?
The InChIKey is RPQLTDOFQSFVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F2N7O4/c1-3-24-27(37)6-5-21-13-23(46)14-25(29(21)24)31-30(38)32-26(15-39-31)33-42-34(41-32)49-20-36(9-4-11-44(36)2)17-40-28(47)8-12-48-19-35-10-7-22(43-35)16-45(33)18-35/h1,5-6,13-15,22,43,46H,4,7-12,16-20H2,2H3,(H,40,47).
What are the key properties of 22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-21-fluoro-1'-methylspiro[9,17-dioxa-2,13,19,23,26,27-hexazapentacyclo[16.7.1.12,7.14,7.020,25]octacosa-1(26),18,20,22,24-pentaene-15,2'-pyrrolidine]-12-one?
22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-21-fluoro-1'-methylspiro[9,17-dioxa-2,13,19,23,26,27-hexazapentacyclo[16.7.1.12,7.14,7.020,25]octacosa-1(26),18,20,22,24-pentaene-15,2'-pyrrolidine]-12-one has a molecular weight of 669.73 g/mol, XLogP of 3.50, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-21-fluoro-1'-methylspiro[9,17-dioxa-2,13,19,23,26,27-hexazapentacyclo[16.7.1.12,7.14,7.020,25]octacosa-1(26),18,20,22,24-pentaene-15,2'-pyrrolidine]-12-one is sourced from PubChem (CID 166137141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).