(10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylic acid

C37H36ClFN6O3S — CID 166143595

IUPAC(10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylic acid
SMILESCc1nn2c3c1-c1c(Cl)ccc4c(c(C(=O)O)n(C)c14)CCCOc1cc(cc4cc(F)ccc14)SCc1cc(nn1C)CN(C)[C@@H]3CC2
InChIInChI=1S/C37H36ClFN6O3S/c1-20-32-33-29(38)10-9-28-27(35(37(46)47)43(3)34(28)33)6-5-13-48-31-17-25(15-21-14-22(39)7-8-26(21)31)49-19-24-16-23(41-44(24)4)18-42(2)30-11-12-45(40-20)36(30)32/h7-10,14-17,30H,5-6,11-13,18-19H2,1-4H3,(H,46,47)/t30-/m1/s1
InChIKeyBNSACCOMQGYKTD-SSEXGKCCSA-N
MW699.25 g/mol
LogP7.92
Rot. Bonds1

About (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylic acid

(10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylic acid (PubChem CID 166143595) has the molecular formula C37H36ClFN6O3S and a molecular weight of 699.25 g/mol. Its IUPAC name is (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylic acid.

Molecular Properties

Compound Name(10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylic acid
PubChem CID166143595
Molecular FormulaC37H36ClFN6O3S
Molecular Weight699.25 g/mol
Exact Mass698.22
IUPAC Name(10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylic acid
SMILESCc1nn2c3c1-c1c(Cl)ccc4c(c(C(=O)O)n(C)c14)CCCOc1cc(cc4cc(F)ccc14)SCc1cc(nn1C)CN(C)[C@@H]3CC2
InChIInChI=1S/C37H36ClFN6O3S/c1-20-32-33-29(38)10-9-28-27(35(37(46)47)43(3)34(28)33)6-5-13-48-31-17-25(15-21-14-22(39)7-8-26(21)31)49-19-24-16-23(41-44(24)4)18-42(2)30-11-12-45(40-20)36(30)32/h7-10,14-17,30H,5-6,11-13,18-19H2,1-4H3,(H,46,47)/t30-/m1/s1
InChIKeyBNSACCOMQGYKTD-SSEXGKCCSA-N
XLogP7.92
TPSA90.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.25
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylic acid with MolForge

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Related Compounds

17-Chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentaazaheptacyclo(27.7.1.14,7.011,15.016,21.020,24.030,35)octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid
CID 131634760
(Z)-15-chloro-13,21,25,61-tetramethyl-11H,21H,61H-10-oxa-4,8-dithia-1(4,1)-indola-2(4,3),6(3,5)-dipyrazola-9(3,1)-naphthalenacyclotridecaphane-12-carboxylic acid
CID 147252426
14,17-Dichloro-5,13,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid
CID 155519264
US11447504, Example 39
CID 142591100
Mcl-1 inhibitor 22
CID 142591175
US11447504, Example 14
CID 142591177
US11447504, Example 30
CID 142591246
US11447504, Example 5
CID 142591250
US11447504, Example 33
CID 142591268
US11478451, Example 126
CID 142591333
US11401278, Example 19
CID 142591575
US11401278, Example 56
CID 142591636

Frequently Asked Questions

What is the IUPAC name of (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylic acid?
The IUPAC name of (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylic acid (CID 166143595) is (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylic acid.
What is the SMILES notation for (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylic acid?
The canonical SMILES for (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylic acid is Cc1nn2c3c1-c1c(Cl)ccc4c(c(C(=O)O)n(C)c14)CCCOc1cc(cc4cc(F)ccc14)SCc1cc(nn1C)CN(C)[C@@H]3CC2.
What is the InChIKey of (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylic acid?
The InChIKey is BNSACCOMQGYKTD-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H36ClFN6O3S/c1-20-32-33-29(38)10-9-28-27(35(37(46)47)43(3)34(28)33)6-5-13-48-31-17-25(15-21-14-22(39)7-8-26(21)31)49-19-24-16-23(41-44(24)4)18-42(2)30-11-12-45(40-20)36(30)32/h7-10,14-17,30H,5-6,11-13,18-19H2,1-4H3,(H,46,47)/t30-/m1/s1.
What are the key properties of (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylic acid?
(10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylic acid has a molecular weight of 699.25 g/mol, XLogP of 7.92, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylic acid is sourced from PubChem (CID 166143595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).