(12R,18R,21S)-5-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19,22-tetrone

C38H50FN7O6 — CID 134353544

IUPAC(12R,18R,21S)-5-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19,22-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2cccc(F)c2OCc2noc(n2)CCCCCCCCNC(=O)[C@H](Cc2cccnc2)N(C)C(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C38H50FN7O6/c1-25(2)21-29-37(49)46-20-12-16-30(46)38(50)45(3)31(22-26-13-11-18-40-23-26)36(48)41-19-9-7-5-4-6-8-17-33-43-32(44-52-33)24-51-34-27(35(47)42-29)14-10-15-28(34)39/h10-11,13-15,18,23,25,29-31H,4-9,12,16-17,19-22,24H2,1-3H3,(H,41,48)(H,42,47)/t29-,30-,31+/m1/s1
InChIKeyXOSTWURXDFZZQC-OLUZHXLYSA-N
MW719.86 g/mol
LogP4.40
Rot. Bonds4

About (12R,18R,21S)-5-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19,22-tetrone

(12R,18R,21S)-5-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19,22-tetrone (PubChem CID 134353544) has the molecular formula C38H50FN7O6 and a molecular weight of 719.86 g/mol. Its IUPAC name is (12R,18R,21S)-5-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19,22-tetrone.

Molecular Properties

Compound Name(12R,18R,21S)-5-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19,22-tetrone
PubChem CID134353544
Molecular FormulaC38H50FN7O6
Molecular Weight719.86 g/mol
Exact Mass719.38
IUPAC Name(12R,18R,21S)-5-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19,22-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2cccc(F)c2OCc2noc(n2)CCCCCCCCNC(=O)[C@H](Cc2cccnc2)N(C)C(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C38H50FN7O6/c1-25(2)21-29-37(49)46-20-12-16-30(46)38(50)45(3)31(22-26-13-11-18-40-23-26)36(48)41-19-9-7-5-4-6-8-17-33-43-32(44-52-33)24-51-34-27(35(47)42-29)14-10-15-28(34)39/h10-11,13-15,18,23,25,29-31H,4-9,12,16-17,19-22,24H2,1-3H3,(H,41,48)(H,42,47)/t29-,30-,31+/m1/s1
InChIKeyXOSTWURXDFZZQC-OLUZHXLYSA-N
XLogP4.40
TPSA159.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.86
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (12R,18R,21S)-5-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19,22-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,18R,21S)-5-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19,22-tetrone?
The IUPAC name of (12R,18R,21S)-5-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19,22-tetrone (CID 134353544) is (12R,18R,21S)-5-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19,22-tetrone.
What is the SMILES notation for (12R,18R,21S)-5-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19,22-tetrone?
The canonical SMILES for (12R,18R,21S)-5-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19,22-tetrone is CC(C)C[C@H]1NC(=O)c2cccc(F)c2OCc2noc(n2)CCCCCCCCNC(=O)[C@H](Cc2cccnc2)N(C)C(=O)[C@H]2CCCN2C1=O.
What is the InChIKey of (12R,18R,21S)-5-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19,22-tetrone?
The InChIKey is XOSTWURXDFZZQC-OLUZHXLYSA-N. The full InChI is InChI=1S/C38H50FN7O6/c1-25(2)21-29-37(49)46-20-12-16-30(46)38(50)45(3)31(22-26-13-11-18-40-23-26)36(48)41-19-9-7-5-4-6-8-17-33-43-32(44-52-33)24-51-34-27(35(47)42-29)14-10-15-28(34)39/h10-11,13-15,18,23,25,29-31H,4-9,12,16-17,19-22,24H2,1-3H3,(H,41,48)(H,42,47)/t29-,30-,31+/m1/s1.
What are the key properties of (12R,18R,21S)-5-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19,22-tetrone?
(12R,18R,21S)-5-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19,22-tetrone has a molecular weight of 719.86 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,18R,21S)-5-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19,22-tetrone is sourced from PubChem (CID 134353544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).