(7S,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-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

C35H37F2N7O4 — CID 166137110

About (7S,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-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

(7S,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-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 166137110) has the molecular formula C35H37F2N7O4 and a molecular weight of 657.72 g/mol. Its IUPAC name is (7S,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-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: (7S,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-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: 166137110
• Molecular Formula: C35H37F2N7O4
• Molecular Weight: 657.72 g/mol
• Exact Mass: 657.29
• IUPAC Name: (7S,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-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: O=C1CCOC2CN3CCC[C@]3(COc3nc(c4cnc(-c5cc(O)cc6cccc(F)c56)c(F)c4n3)N3CC4CC[C@](CN1)(C3)N4)C2
• InChI: InChI=1S/C35H37F2N7O4/c36-26-4-1-3-20-11-22(45)12-24(28(20)26)30-29(37)31-25(14-38-30)32-41-33(40-31)48-19-35-7-2-9-44(35)16-23(13-35)47-10-6-27(46)39-17-34-8-5-21(42-34)15-43(32)18-34/h1,3-4,11-12,14,21,23,42,45H,2,5-10,13,15-19H2,(H,39,46)/t21?,23?,34-,35+/m0/s1
• InChIKey: MAMQRNPQIGOSNU-LWOMXEJCSA-N
• XLogP: 3.66
• TPSA: 124.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.72
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (7S,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-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 (7S,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-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 166137110) is (7S,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-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 (7S,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-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 (7S,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-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 O=C1CCOC2CN3CCC[C@]3(COc3nc(c4cnc(-c5cc(O)cc6cccc(F)c56)c(F)c4n3)N3CC4CC[C@](CN1)(C3)N4)C2.

What is the InChIKey of (7S,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-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 MAMQRNPQIGOSNU-LWOMXEJCSA-N. The full InChI is InChI=1S/C35H37F2N7O4/c36-26-4-1-3-20-11-22(45)12-24(28(20)26)30-29(37)31-25(14-38-30)32-41-33(40-31)48-19-35-7-2-9-44(35)16-23(13-35)47-10-6-27(46)39-17-34-8-5-21(42-34)15-43(32)18-34/h1,3-4,11-12,14,21,23,42,45H,2,5-10,13,15-19H2,(H,39,46)/t21?,23?,34-,35+/m0/s1.

What are the key properties of (7S,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-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?

(7S,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-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 657.72 g/mol, XLogP of 3.66, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,20R)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-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 166137110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).