(4'R)-22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4',21-difluoro-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

C36H36F3N7O4 — CID 166137343

IUPAC(4'R)-22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4',21-difluoro-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(CNC(=O)CCOCC46CCC(CN5C4)N6)C[C@@H](F)CN3C)c12
InChIInChI=1S/C36H36F3N7O4/c1-3-24-27(38)5-4-20-10-23(47)11-25(29(20)24)31-30(39)32-26(13-40-31)33-43-34(42-32)50-19-36(12-21(37)14-45(36)2)16-41-28(48)7-9-49-18-35-8-6-22(44-35)15-46(33)17-35/h1,4-5,10-11,13,21-22,44,47H,6-9,12,14-19H2,2H3,(H,41,48)/t21-,22?,35?,36?/m1/s1
InChIKeyKMBBURAPRZBWBT-REFSDEKISA-N
MW687.72 g/mol
LogP3.45
Rot. Bonds1

About (4'R)-22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4',21-difluoro-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

(4'R)-22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4',21-difluoro-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 166137343) has the molecular formula C36H36F3N7O4 and a molecular weight of 687.72 g/mol. Its IUPAC name is (4'R)-22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4',21-difluoro-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 Name(4'R)-22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4',21-difluoro-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 CID166137343
Molecular FormulaC36H36F3N7O4
Molecular Weight687.72 g/mol
Exact Mass687.28
IUPAC Name(4'R)-22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4',21-difluoro-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(CNC(=O)CCOCC46CCC(CN5C4)N6)C[C@@H](F)CN3C)c12
InChIInChI=1S/C36H36F3N7O4/c1-3-24-27(38)5-4-20-10-23(47)11-25(29(20)24)31-30(39)32-26(13-40-31)33-43-34(42-32)50-19-36(12-21(37)14-45(36)2)16-41-28(48)7-9-49-18-35-8-6-22(44-35)15-46(33)17-35/h1,4-5,10-11,13,21-22,44,47H,6-9,12,14-19H2,2H3,(H,41,48)/t21-,22?,35?,36?/m1/s1
InChIKeyKMBBURAPRZBWBT-REFSDEKISA-N
XLogP3.45
TPSA124.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.72
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4'R)-22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4',21-difluoro-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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Frequently Asked Questions

What is the IUPAC name of (4'R)-22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4',21-difluoro-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 (4'R)-22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4',21-difluoro-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 166137343) is (4'R)-22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4',21-difluoro-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 (4'R)-22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4',21-difluoro-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 (4'R)-22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4',21-difluoro-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(CNC(=O)CCOCC46CCC(CN5C4)N6)C[C@@H](F)CN3C)c12.
What is the InChIKey of (4'R)-22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4',21-difluoro-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 KMBBURAPRZBWBT-REFSDEKISA-N. The full InChI is InChI=1S/C36H36F3N7O4/c1-3-24-27(38)5-4-20-10-23(47)11-25(29(20)24)31-30(39)32-26(13-40-31)33-43-34(42-32)50-19-36(12-21(37)14-45(36)2)16-41-28(48)7-9-49-18-35-8-6-22(44-35)15-46(33)17-35/h1,4-5,10-11,13,21-22,44,47H,6-9,12,14-19H2,2H3,(H,41,48)/t21-,22?,35?,36?/m1/s1.
What are the key properties of (4'R)-22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4',21-difluoro-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?
(4'R)-22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4',21-difluoro-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 687.72 g/mol, XLogP of 3.45, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R)-22-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4',21-difluoro-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 166137343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).