(12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone

C37H49FN8O5 — CID 134353628

IUPAC(12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCNC(=O)[C@H](Cc2cccnc2)N(C)C(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C37H49FN8O5/c1-25(2)19-30-36(49)46-18-10-12-31(46)37(50)44(3)32(20-26-11-9-15-39-22-26)35(48)40-16-7-5-4-6-8-17-45-23-28(42-43-45)24-51-33-21-27(38)13-14-29(33)34(47)41-30/h9,11,13-15,21-23,25,30-32H,4-8,10,12,16-20,24H2,1-3H3,(H,40,48)(H,41,47)/t30-,31-,32+/m1/s1
InChIKeyHLSYZVKNNQAELJ-IWWXRALLSA-N
MW704.85 g/mol
LogP3.68
Rot. Bonds4

About (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone

(12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone (PubChem CID 134353628) has the molecular formula C37H49FN8O5 and a molecular weight of 704.85 g/mol. Its IUPAC name is (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone.

Molecular Properties

Compound Name(12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone
PubChem CID134353628
Molecular FormulaC37H49FN8O5
Molecular Weight704.85 g/mol
Exact Mass704.38
IUPAC Name(12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCNC(=O)[C@H](Cc2cccnc2)N(C)C(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C37H49FN8O5/c1-25(2)19-30-36(49)46-18-10-12-31(46)37(50)44(3)32(20-26-11-9-15-39-22-26)35(48)40-16-7-5-4-6-8-17-45-23-28(42-43-45)24-51-33-21-27(38)13-14-29(33)34(47)41-30/h9,11,13-15,21-23,25,30-32H,4-8,10,12,16-20,24H2,1-3H3,(H,40,48)(H,41,47)/t30-,31-,32+/m1/s1
InChIKeyHLSYZVKNNQAELJ-IWWXRALLSA-N
XLogP3.68
TPSA151.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.85
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone?
The IUPAC name of (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone (CID 134353628) is (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone.
What is the SMILES notation for (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone?
The canonical SMILES for (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone is CC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCNC(=O)[C@H](Cc2cccnc2)N(C)C(=O)[C@H]2CCCN2C1=O.
What is the InChIKey of (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone?
The InChIKey is HLSYZVKNNQAELJ-IWWXRALLSA-N. The full InChI is InChI=1S/C37H49FN8O5/c1-25(2)19-30-36(49)46-18-10-12-31(46)37(50)44(3)32(20-26-11-9-15-39-22-26)35(48)40-16-7-5-4-6-8-17-45-23-28(42-43-45)24-51-33-21-27(38)13-14-29(33)34(47)41-30/h9,11,13-15,21-23,25,30-32H,4-8,10,12,16-20,24H2,1-3H3,(H,40,48)(H,41,47)/t30-,31-,32+/m1/s1.
What are the key properties of (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone?
(12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone has a molecular weight of 704.85 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone is sourced from PubChem (CID 134353628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).