(4R,7S)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one

C36H39F2N7O4 — CID 166137140

About (4R,7S)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one

(4R,7S)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one (PubChem CID 166137140) has the molecular formula C36H39F2N7O4 and a molecular weight of 671.75 g/mol. Its IUPAC name is (4R,7S)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one.

Molecular Properties

• Compound Name: (4R,7S)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one
• PubChem CID: 166137140
• Molecular Formula: C36H39F2N7O4
• Molecular Weight: 671.75 g/mol
• Exact Mass: 671.30
• IUPAC Name: (4R,7S)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one
• SMILES: CN1C[C@]23CC[C@H](CN(C2)c2nc(nc4c(F)c(-c5cc(O)cc6cccc(F)c56)ncc24)OCC24CCCN2CC(C4)OCCC1=O)N3
• InChI: InChI=1S/C36H39F2N7O4/c1-43-18-35-9-6-22(42-35)16-44(19-35)33-26-15-39-31(25-13-23(46)12-21-4-2-5-27(37)29(21)25)30(38)32(26)40-34(41-33)49-20-36-8-3-10-45(36)17-24(14-36)48-11-7-28(43)47/h2,4-5,12-13,15,22,24,42,46H,3,6-11,14,16-20H2,1H3/t22-,24?,35-,36?/m1/s1
• InChIKey: UMGCGDQNXHPRQW-YXAWLKAJSA-N
• XLogP: 4.00
• TPSA: 116.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.75
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one?

The IUPAC name of (4R,7S)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one (CID 166137140) is (4R,7S)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one.

What is the SMILES notation for (4R,7S)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one?

The canonical SMILES for (4R,7S)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one is CN1C[C@]23CC[C@H](CN(C2)c2nc(nc4c(F)c(-c5cc(O)cc6cccc(F)c56)ncc24)OCC24CCCN2CC(C4)OCCC1=O)N3.

What is the InChIKey of (4R,7S)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one?

The InChIKey is UMGCGDQNXHPRQW-YXAWLKAJSA-N. The full InChI is InChI=1S/C36H39F2N7O4/c1-43-18-35-9-6-22(42-35)16-44(19-35)33-26-15-39-31(25-13-23(46)12-21-4-2-5-27(37)29(21)25)30(38)32(26)40-34(41-33)49-20-36-8-3-10-45(36)17-24(14-36)48-11-7-28(43)47/h2,4-5,12-13,15,22,24,42,46H,3,6-11,14,16-20H2,1H3/t22-,24?,35-,36?/m1/s1.

What are the key properties of (4R,7S)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one?

(4R,7S)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one has a molecular weight of 671.75 g/mol, XLogP of 4.00, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one is sourced from PubChem (CID 166137140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).