(4R)-12-(butylamino)-19-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-20-fluoro-1'-methylspiro[2,10-dioxa-6,14,18,22,23-pentazatricyclo[13.7.1.016,21]tricosa-1(22),15(23),16,18,20-pentaene-4,2'-pyrrolidine]-7-one

C36H41F2N7O4 — CID 166137286

IUPAC(4R)-12-(butylamino)-19-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-20-fluoro-1'-methylspiro[2,10-dioxa-6,14,18,22,23-pentazatricyclo[13.7.1.016,21]tricosa-1(22),15(23),16,18,20-pentaene-4,2'-pyrrolidine]-7-one
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)OC[C@@]3(CCCN3C)CNC(=O)CCOCC(NCCCC)CN5)c12
InChIInChI=1S/C36H41F2N7O4/c1-4-6-12-39-23-17-41-34-27-18-40-32(26-16-24(46)15-22-8-9-28(37)25(5-2)30(22)26)31(38)33(27)43-35(44-34)49-21-36(11-7-13-45(36)3)20-42-29(47)10-14-48-19-23/h2,8-9,15-16,18,23,39,46H,4,6-7,10-14,17,19-21H2,1,3H3,(H,42,47)(H,41,43,44)/t23?,36-/m1/s1
InChIKeyLQZBIVRBQKVLJQ-INKZACCASA-N
MW673.77 g/mol
LogP4.36
Rot. Bonds5

About (4R)-12-(butylamino)-19-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-20-fluoro-1'-methylspiro[2,10-dioxa-6,14,18,22,23-pentazatricyclo[13.7.1.016,21]tricosa-1(22),15(23),16,18,20-pentaene-4,2'-pyrrolidine]-7-one

(4R)-12-(butylamino)-19-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-20-fluoro-1'-methylspiro[2,10-dioxa-6,14,18,22,23-pentazatricyclo[13.7.1.016,21]tricosa-1(22),15(23),16,18,20-pentaene-4,2'-pyrrolidine]-7-one (PubChem CID 166137286) has the molecular formula C36H41F2N7O4 and a molecular weight of 673.77 g/mol. Its IUPAC name is (4R)-12-(butylamino)-19-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-20-fluoro-1'-methylspiro[2,10-dioxa-6,14,18,22,23-pentazatricyclo[13.7.1.016,21]tricosa-1(22),15(23),16,18,20-pentaene-4,2'-pyrrolidine]-7-one.

Molecular Properties

Compound Name(4R)-12-(butylamino)-19-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-20-fluoro-1'-methylspiro[2,10-dioxa-6,14,18,22,23-pentazatricyclo[13.7.1.016,21]tricosa-1(22),15(23),16,18,20-pentaene-4,2'-pyrrolidine]-7-one
PubChem CID166137286
Molecular FormulaC36H41F2N7O4
Molecular Weight673.77 g/mol
Exact Mass673.32
IUPAC Name(4R)-12-(butylamino)-19-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-20-fluoro-1'-methylspiro[2,10-dioxa-6,14,18,22,23-pentazatricyclo[13.7.1.016,21]tricosa-1(22),15(23),16,18,20-pentaene-4,2'-pyrrolidine]-7-one
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)OC[C@@]3(CCCN3C)CNC(=O)CCOCC(NCCCC)CN5)c12
InChIInChI=1S/C36H41F2N7O4/c1-4-6-12-39-23-17-41-34-27-18-40-32(26-16-24(46)15-22-8-9-28(37)25(5-2)30(22)26)31(38)33(27)43-35(44-34)49-21-36(11-7-13-45(36)3)20-42-29(47)10-14-48-19-23/h2,8-9,15-16,18,23,39,46H,4,6-7,10-14,17,19-21H2,1,3H3,(H,42,47)(H,41,43,44)/t23?,36-/m1/s1
InChIKeyLQZBIVRBQKVLJQ-INKZACCASA-N
XLogP4.36
TPSA133.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.77
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R)-12-(butylamino)-19-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-20-fluoro-1'-methylspiro[2,10-dioxa-6,14,18,22,23-pentazatricyclo[13.7.1.016,21]tricosa-1(22),15(23),16,18,20-pentaene-4,2'-pyrrolidine]-7-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
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
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
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
4-[4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
CID 156125207
4-[4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 156125243

Frequently Asked Questions

What is the IUPAC name of (4R)-12-(butylamino)-19-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-20-fluoro-1'-methylspiro[2,10-dioxa-6,14,18,22,23-pentazatricyclo[13.7.1.016,21]tricosa-1(22),15(23),16,18,20-pentaene-4,2'-pyrrolidine]-7-one?
The IUPAC name of (4R)-12-(butylamino)-19-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-20-fluoro-1'-methylspiro[2,10-dioxa-6,14,18,22,23-pentazatricyclo[13.7.1.016,21]tricosa-1(22),15(23),16,18,20-pentaene-4,2'-pyrrolidine]-7-one (CID 166137286) is (4R)-12-(butylamino)-19-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-20-fluoro-1'-methylspiro[2,10-dioxa-6,14,18,22,23-pentazatricyclo[13.7.1.016,21]tricosa-1(22),15(23),16,18,20-pentaene-4,2'-pyrrolidine]-7-one.
What is the SMILES notation for (4R)-12-(butylamino)-19-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-20-fluoro-1'-methylspiro[2,10-dioxa-6,14,18,22,23-pentazatricyclo[13.7.1.016,21]tricosa-1(22),15(23),16,18,20-pentaene-4,2'-pyrrolidine]-7-one?
The canonical SMILES for (4R)-12-(butylamino)-19-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-20-fluoro-1'-methylspiro[2,10-dioxa-6,14,18,22,23-pentazatricyclo[13.7.1.016,21]tricosa-1(22),15(23),16,18,20-pentaene-4,2'-pyrrolidine]-7-one is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)OC[C@@]3(CCCN3C)CNC(=O)CCOCC(NCCCC)CN5)c12.
What is the InChIKey of (4R)-12-(butylamino)-19-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-20-fluoro-1'-methylspiro[2,10-dioxa-6,14,18,22,23-pentazatricyclo[13.7.1.016,21]tricosa-1(22),15(23),16,18,20-pentaene-4,2'-pyrrolidine]-7-one?
The InChIKey is LQZBIVRBQKVLJQ-INKZACCASA-N. The full InChI is InChI=1S/C36H41F2N7O4/c1-4-6-12-39-23-17-41-34-27-18-40-32(26-16-24(46)15-22-8-9-28(37)25(5-2)30(22)26)31(38)33(27)43-35(44-34)49-21-36(11-7-13-45(36)3)20-42-29(47)10-14-48-19-23/h2,8-9,15-16,18,23,39,46H,4,6-7,10-14,17,19-21H2,1,3H3,(H,42,47)(H,41,43,44)/t23?,36-/m1/s1.
What are the key properties of (4R)-12-(butylamino)-19-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-20-fluoro-1'-methylspiro[2,10-dioxa-6,14,18,22,23-pentazatricyclo[13.7.1.016,21]tricosa-1(22),15(23),16,18,20-pentaene-4,2'-pyrrolidine]-7-one?
(4R)-12-(butylamino)-19-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-20-fluoro-1'-methylspiro[2,10-dioxa-6,14,18,22,23-pentazatricyclo[13.7.1.016,21]tricosa-1(22),15(23),16,18,20-pentaene-4,2'-pyrrolidine]-7-one has a molecular weight of 673.77 g/mol, XLogP of 4.36, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-12-(butylamino)-19-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-20-fluoro-1'-methylspiro[2,10-dioxa-6,14,18,22,23-pentazatricyclo[13.7.1.016,21]tricosa-1(22),15(23),16,18,20-pentaene-4,2'-pyrrolidine]-7-one is sourced from PubChem (CID 166137286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).