(1S,11R)-21,22-difluoro-7-hydroxy-13-methyl-18-thia-2,3,10-triazaheptacyclo[12.11.2.210,13.02,11.03,8.017,26.020,25]nonacosa-4,7,14(27),15,17(26),20(25),21,23-octaene-6,9-dione

C26H21F2N3O3S — CID 137422311

IUPAC(1S,11R)-21,22-difluoro-7-hydroxy-13-methyl-18-thia-2,3,10-triazaheptacyclo[12.11.2.210,13.02,11.03,8.017,26.020,25]nonacosa-4,7,14(27),15,17(26),20(25),21,23-octaene-6,9-dione
SMILESCC12CCN3C(=O)c4c(O)c(=O)ccn4N([C@@H]4c5cc1ccc5SCc1c4ccc(F)c1F)[C@@H]3C2
InChIInChI=1S/C26H21F2N3O3S/c1-26-7-9-29-20(11-26)31(30-8-6-18(32)24(33)23(30)25(29)34)22-14-3-4-17(27)21(28)16(14)12-35-19-5-2-13(26)10-15(19)22/h2-6,8,10,20,22,33H,7,9,11-12H2,1H3/t20-,22+,26?/m1/s1
InChIKeyVULOQCYKBJHIMU-VBCRPWMOSA-N
MW493.54 g/mol
LogP4.01
Rot. Bonds

About (1S,11R)-21,22-difluoro-7-hydroxy-13-methyl-18-thia-2,3,10-triazaheptacyclo[12.11.2.210,13.02,11.03,8.017,26.020,25]nonacosa-4,7,14(27),15,17(26),20(25),21,23-octaene-6,9-dione

(1S,11R)-21,22-difluoro-7-hydroxy-13-methyl-18-thia-2,3,10-triazaheptacyclo[12.11.2.210,13.02,11.03,8.017,26.020,25]nonacosa-4,7,14(27),15,17(26),20(25),21,23-octaene-6,9-dione (PubChem CID 137422311) has the molecular formula C26H21F2N3O3S and a molecular weight of 493.54 g/mol. Its IUPAC name is (1S,11R)-21,22-difluoro-7-hydroxy-13-methyl-18-thia-2,3,10-triazaheptacyclo[12.11.2.210,13.02,11.03,8.017,26.020,25]nonacosa-4,7,14(27),15,17(26),20(25),21,23-octaene-6,9-dione.

Molecular Properties

Compound Name(1S,11R)-21,22-difluoro-7-hydroxy-13-methyl-18-thia-2,3,10-triazaheptacyclo[12.11.2.210,13.02,11.03,8.017,26.020,25]nonacosa-4,7,14(27),15,17(26),20(25),21,23-octaene-6,9-dione
PubChem CID137422311
Molecular FormulaC26H21F2N3O3S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Name(1S,11R)-21,22-difluoro-7-hydroxy-13-methyl-18-thia-2,3,10-triazaheptacyclo[12.11.2.210,13.02,11.03,8.017,26.020,25]nonacosa-4,7,14(27),15,17(26),20(25),21,23-octaene-6,9-dione
SMILESCC12CCN3C(=O)c4c(O)c(=O)ccn4N([C@@H]4c5cc1ccc5SCc1c4ccc(F)c1F)[C@@H]3C2
InChIInChI=1S/C26H21F2N3O3S/c1-26-7-9-29-20(11-26)31(30-8-6-18(32)24(33)23(30)25(29)34)22-14-3-4-17(27)21(28)16(14)12-35-19-5-2-13(26)10-15(19)22/h2-6,8,10,20,22,33H,7,9,11-12H2,1H3/t20-,22+,26?/m1/s1
InChIKeyVULOQCYKBJHIMU-VBCRPWMOSA-N
XLogP4.01
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,11R)-21,22-difluoro-7-hydroxy-13-methyl-18-thia-2,3,10-triazaheptacyclo[12.11.2.210,13.02,11.03,8.017,26.020,25]nonacosa-4,7,14(27),15,17(26),20(25),21,23-octaene-6,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-21,22-difluoro-7-hydroxy-13-methyl-18-thia-2,3,10-triazaheptacyclo[12.11.2.210,13.02,11.03,8.017,26.020,25]nonacosa-4,7,14(27),15,17(26),20(25),21,23-octaene-6,9-dione?
The IUPAC name of (1S,11R)-21,22-difluoro-7-hydroxy-13-methyl-18-thia-2,3,10-triazaheptacyclo[12.11.2.210,13.02,11.03,8.017,26.020,25]nonacosa-4,7,14(27),15,17(26),20(25),21,23-octaene-6,9-dione (CID 137422311) is (1S,11R)-21,22-difluoro-7-hydroxy-13-methyl-18-thia-2,3,10-triazaheptacyclo[12.11.2.210,13.02,11.03,8.017,26.020,25]nonacosa-4,7,14(27),15,17(26),20(25),21,23-octaene-6,9-dione.
What is the SMILES notation for (1S,11R)-21,22-difluoro-7-hydroxy-13-methyl-18-thia-2,3,10-triazaheptacyclo[12.11.2.210,13.02,11.03,8.017,26.020,25]nonacosa-4,7,14(27),15,17(26),20(25),21,23-octaene-6,9-dione?
The canonical SMILES for (1S,11R)-21,22-difluoro-7-hydroxy-13-methyl-18-thia-2,3,10-triazaheptacyclo[12.11.2.210,13.02,11.03,8.017,26.020,25]nonacosa-4,7,14(27),15,17(26),20(25),21,23-octaene-6,9-dione is CC12CCN3C(=O)c4c(O)c(=O)ccn4N([C@@H]4c5cc1ccc5SCc1c4ccc(F)c1F)[C@@H]3C2.
What is the InChIKey of (1S,11R)-21,22-difluoro-7-hydroxy-13-methyl-18-thia-2,3,10-triazaheptacyclo[12.11.2.210,13.02,11.03,8.017,26.020,25]nonacosa-4,7,14(27),15,17(26),20(25),21,23-octaene-6,9-dione?
The InChIKey is VULOQCYKBJHIMU-VBCRPWMOSA-N. The full InChI is InChI=1S/C26H21F2N3O3S/c1-26-7-9-29-20(11-26)31(30-8-6-18(32)24(33)23(30)25(29)34)22-14-3-4-17(27)21(28)16(14)12-35-19-5-2-13(26)10-15(19)22/h2-6,8,10,20,22,33H,7,9,11-12H2,1H3/t20-,22+,26?/m1/s1.
What are the key properties of (1S,11R)-21,22-difluoro-7-hydroxy-13-methyl-18-thia-2,3,10-triazaheptacyclo[12.11.2.210,13.02,11.03,8.017,26.020,25]nonacosa-4,7,14(27),15,17(26),20(25),21,23-octaene-6,9-dione?
(1S,11R)-21,22-difluoro-7-hydroxy-13-methyl-18-thia-2,3,10-triazaheptacyclo[12.11.2.210,13.02,11.03,8.017,26.020,25]nonacosa-4,7,14(27),15,17(26),20(25),21,23-octaene-6,9-dione has a molecular weight of 493.54 g/mol, XLogP of 4.01, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-21,22-difluoro-7-hydroxy-13-methyl-18-thia-2,3,10-triazaheptacyclo[12.11.2.210,13.02,11.03,8.017,26.020,25]nonacosa-4,7,14(27),15,17(26),20(25),21,23-octaene-6,9-dione is sourced from PubChem (CID 137422311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).