(4R,15R)-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 166137334

About (4R,15R)-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

(4R,15R)-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 166137334) has the molecular formula C36H37F2N7O4 and a molecular weight of 669.73 g/mol. Its IUPAC name is (4R,15R)-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 Name: (4R,15R)-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: 166137334
• Molecular Formula: C36H37F2N7O4
• Molecular Weight: 669.73 g/mol
• Exact Mass: 669.29
• IUPAC Name: (4R,15R)-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
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)OC[C@@]3(CCCN3C)CNC(=O)CCOCC34CC[C@H](CN5C3)N4)c12
• InChI: 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)/t22-,35?,36-/m1/s1
• InChIKey: RPQLTDOFQSFVOM-DNFKMAQZSA-N
• XLogP: 3.50
• TPSA: 124.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.73
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,15R)-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 (4R,15R)-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 166137334) is (4R,15R)-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 (4R,15R)-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 (4R,15R)-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)OC[C@@]3(CCCN3C)CNC(=O)CCOCC34CC[C@H](CN5C3)N4)c12.

What is the InChIKey of (4R,15R)-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-DNFKMAQZSA-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)/t22-,35?,36-/m1/s1.

What are the key properties of (4R,15R)-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?

(4R,15R)-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 (4R,15R)-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 166137334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).