(4S,7R,14R,20R)-27-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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

C36H38F3N7O4 — CID 166137059

IUPAC(4S,7R,14R,20R)-27-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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
SMILESCN1C[C@@]23CC[C@@H](CN(C2)c2nc(nc4c(F)c(-c5cc(O)cc6ccc(F)c(F)c56)ncc24)OC[C@]24CCCN2C[C@@H](C4)OCCC1=O)N3
InChIInChI=1S/C36H38F3N7O4/c1-44-17-35-8-5-21(43-35)15-45(18-35)33-25-14-40-31(24-12-22(47)11-20-3-4-26(37)29(38)28(20)24)30(39)32(25)41-34(42-33)50-19-36-7-2-9-46(36)16-23(13-36)49-10-6-27(44)48/h3-4,11-12,14,21,23,43,47H,2,5-10,13,15-19H2,1H3/t21-,23+,35-,36+/m0/s1
InChIKeyOKJMILKLQYNECX-MYKVAQQMSA-N
MW689.74 g/mol
LogP4.14
Rot. Bonds1

About (4S,7R,14R,20R)-27-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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

(4S,7R,14R,20R)-27-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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 166137059) has the molecular formula C36H38F3N7O4 and a molecular weight of 689.74 g/mol. Its IUPAC name is (4S,7R,14R,20R)-27-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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(4S,7R,14R,20R)-27-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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 CID166137059
Molecular FormulaC36H38F3N7O4
Molecular Weight689.74 g/mol
Exact Mass689.29
IUPAC Name(4S,7R,14R,20R)-27-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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
SMILESCN1C[C@@]23CC[C@@H](CN(C2)c2nc(nc4c(F)c(-c5cc(O)cc6ccc(F)c(F)c56)ncc24)OC[C@]24CCCN2C[C@@H](C4)OCCC1=O)N3
InChIInChI=1S/C36H38F3N7O4/c1-44-17-35-8-5-21(43-35)15-45(18-35)33-25-14-40-31(24-12-22(47)11-20-3-4-26(37)29(38)28(20)24)30(39)32(25)41-34(42-33)50-19-36-7-2-9-46(36)16-23(13-36)49-10-6-27(44)48/h3-4,11-12,14,21,23,43,47H,2,5-10,13,15-19H2,1H3/t21-,23+,35-,36+/m0/s1
InChIKeyOKJMILKLQYNECX-MYKVAQQMSA-N
XLogP4.14
TPSA116.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.74
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (4S,7R,14R,20R)-27-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,14R,20R)-27-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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 (4S,7R,14R,20R)-27-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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 166137059) is (4S,7R,14R,20R)-27-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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 (4S,7R,14R,20R)-27-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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 (4S,7R,14R,20R)-27-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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)cc6ccc(F)c(F)c56)ncc24)OC[C@]24CCCN2C[C@@H](C4)OCCC1=O)N3.
What is the InChIKey of (4S,7R,14R,20R)-27-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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 OKJMILKLQYNECX-MYKVAQQMSA-N. The full InChI is InChI=1S/C36H38F3N7O4/c1-44-17-35-8-5-21(43-35)15-45(18-35)33-25-14-40-31(24-12-22(47)11-20-3-4-26(37)29(38)28(20)24)30(39)32(25)41-34(42-33)50-19-36-7-2-9-46(36)16-23(13-36)49-10-6-27(44)48/h3-4,11-12,14,21,23,43,47H,2,5-10,13,15-19H2,1H3/t21-,23+,35-,36+/m0/s1.
What are the key properties of (4S,7R,14R,20R)-27-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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?
(4S,7R,14R,20R)-27-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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 689.74 g/mol, XLogP of 4.14, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,14R,20R)-27-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-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 166137059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).