(12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone

C39H51FN6O5S — CID 134353819

IUPAC(12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2nc(cs2)CCCCCCCCNC(=O)[C@H](Cc2cccnc2)N(C)C(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C39H51FN6O5S/c1-26(2)20-31-38(49)46-19-11-14-32(46)39(50)45(3)33(21-27-12-10-17-41-23-27)37(48)42-18-9-7-5-4-6-8-13-29-25-52-35(43-29)24-51-34-22-28(40)15-16-30(34)36(47)44-31/h10,12,15-17,22-23,25-26,31-33H,4-9,11,13-14,18-21,24H2,1-3H3,(H,42,48)(H,44,47)/t31-,32-,33+/m1/s1
InChIKeyUTWBYWHHLCIKMK-SLGZMBILSA-N
MW734.94 g/mol
LogP5.47
Rot. Bonds4

About (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),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-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone (PubChem CID 134353819) has the molecular formula C39H51FN6O5S and a molecular weight of 734.94 g/mol. Its IUPAC name is (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),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-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone
PubChem CID134353819
Molecular FormulaC39H51FN6O5S
Molecular Weight734.94 g/mol
Exact Mass734.36
IUPAC Name(12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2nc(cs2)CCCCCCCCNC(=O)[C@H](Cc2cccnc2)N(C)C(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C39H51FN6O5S/c1-26(2)20-31-38(49)46-19-11-14-32(46)39(50)45(3)33(21-27-12-10-17-41-23-27)37(48)42-18-9-7-5-4-6-8-13-29-25-52-35(43-29)24-51-34-22-28(40)15-16-30(34)36(47)44-31/h10,12,15-17,22-23,25-26,31-33H,4-9,11,13-14,18-21,24H2,1-3H3,(H,42,48)(H,44,47)/t31-,32-,33+/m1/s1
InChIKeyUTWBYWHHLCIKMK-SLGZMBILSA-N
XLogP5.47
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.94
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),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-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),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-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone (CID 134353819) is (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),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-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),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-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone is CC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2nc(cs2)CCCCCCCCNC(=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-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone?
The InChIKey is UTWBYWHHLCIKMK-SLGZMBILSA-N. The full InChI is InChI=1S/C39H51FN6O5S/c1-26(2)20-31-38(49)46-19-11-14-32(46)39(50)45(3)33(21-27-12-10-17-41-23-27)37(48)42-18-9-7-5-4-6-8-13-29-25-52-35(43-29)24-51-34-22-28(40)15-16-30(34)36(47)44-31/h10,12,15-17,22-23,25-26,31-33H,4-9,11,13-14,18-21,24H2,1-3H3,(H,42,48)(H,44,47)/t31-,32-,33+/m1/s1.
What are the key properties of (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),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-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone has a molecular weight of 734.94 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone is sourced from PubChem (CID 134353819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).