(10R)-18-bromo-15-hydroxy-17-methoxy-6-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3-oxa-12-thia-6,9-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,5,8-trione

C19H21BrN4O7S — CID 52936803

About (10R)-18-bromo-15-hydroxy-17-methoxy-6-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3-oxa-12-thia-6,9-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,5,8-trione

(10R)-18-bromo-15-hydroxy-17-methoxy-6-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3-oxa-12-thia-6,9-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,5,8-trione (PubChem CID 52936803) has the molecular formula C19H21BrN4O7S and a molecular weight of 529.37 g/mol. Its IUPAC name is (10R)-18-bromo-15-hydroxy-17-methoxy-6-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3-oxa-12-thia-6,9-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,5,8-trione.

Molecular Properties

• Compound Name: (10R)-18-bromo-15-hydroxy-17-methoxy-6-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3-oxa-12-thia-6,9-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,5,8-trione
• PubChem CID: 52936803
• Molecular Formula: C19H21BrN4O7S
• Molecular Weight: 529.37 g/mol
• Exact Mass: 528.03
• IUPAC Name: (10R)-18-bromo-15-hydroxy-17-methoxy-6-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3-oxa-12-thia-6,9-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,5,8-trione
• SMILES: COc1cc(O)c2c(c1Br)C(=O)OCC(=O)N(C)CC(=O)N[C@H](c1nc(C)no1)CSC2
• InChI: InChI=1S/C19H21BrN4O7S/c1-9-21-18(31-23-9)11-8-32-7-10-12(25)4-13(29-3)17(20)16(10)19(28)30-6-15(27)24(2)5-14(26)22-11/h4,11,25H,5-8H2,1-3H3,(H,22,26)/t11-/m0/s1
• InChIKey: QFXALHDMURQFGZ-NSHDSACASA-N
• XLogP: 1.57
• TPSA: 144.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.37
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (10R)-18-bromo-15-hydroxy-17-methoxy-6-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3-oxa-12-thia-6,9-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,5,8-trione?

The IUPAC name of (10R)-18-bromo-15-hydroxy-17-methoxy-6-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3-oxa-12-thia-6,9-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,5,8-trione (CID 52936803) is (10R)-18-bromo-15-hydroxy-17-methoxy-6-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3-oxa-12-thia-6,9-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,5,8-trione.

What is the SMILES notation for (10R)-18-bromo-15-hydroxy-17-methoxy-6-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3-oxa-12-thia-6,9-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,5,8-trione?

The canonical SMILES for (10R)-18-bromo-15-hydroxy-17-methoxy-6-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3-oxa-12-thia-6,9-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,5,8-trione is COc1cc(O)c2c(c1Br)C(=O)OCC(=O)N(C)CC(=O)N[C@H](c1nc(C)no1)CSC2.

What is the InChIKey of (10R)-18-bromo-15-hydroxy-17-methoxy-6-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3-oxa-12-thia-6,9-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,5,8-trione?

The InChIKey is QFXALHDMURQFGZ-NSHDSACASA-N. The full InChI is InChI=1S/C19H21BrN4O7S/c1-9-21-18(31-23-9)11-8-32-7-10-12(25)4-13(29-3)17(20)16(10)19(28)30-6-15(27)24(2)5-14(26)22-11/h4,11,25H,5-8H2,1-3H3,(H,22,26)/t11-/m0/s1.

What are the key properties of (10R)-18-bromo-15-hydroxy-17-methoxy-6-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3-oxa-12-thia-6,9-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,5,8-trione?

(10R)-18-bromo-15-hydroxy-17-methoxy-6-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3-oxa-12-thia-6,9-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,5,8-trione has a molecular weight of 529.37 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (10R)-18-bromo-15-hydroxy-17-methoxy-6-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3-oxa-12-thia-6,9-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,5,8-trione is sourced from PubChem (CID 52936803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).