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

C20H21BrN4O7S — CID 52937335

IUPAC(10R)-18-bromo-10-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-15-hydroxy-17-methoxy-3-oxa-12-thia-6,9-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,5,8-trione
SMILESCOc1cc(O)c2c(c1Br)C(=O)OCC(=O)NCC(=O)N[C@H](c1nc(C3CC3)no1)CSC2
InChIInChI=1S/C20H21BrN4O7S/c1-30-13-4-12(26)10-7-33-8-11(19-24-18(25-32-19)9-2-3-9)23-14(27)5-22-15(28)6-31-20(29)16(10)17(13)21/h4,9,11,26H,2-3,5-8H2,1H3,(H,22,28)(H,23,27)/t11-/m0/s1
InChIKeyODCHVEJTYRVBEW-NSHDSACASA-N
MW541.38 g/mol
LogP1.80
Rot. Bonds3

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

(10R)-18-bromo-10-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-15-hydroxy-17-methoxy-3-oxa-12-thia-6,9-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,5,8-trione (PubChem CID 52937335) has the molecular formula C20H21BrN4O7S and a molecular weight of 541.38 g/mol. Its IUPAC name is (10R)-18-bromo-10-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-15-hydroxy-17-methoxy-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-10-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-15-hydroxy-17-methoxy-3-oxa-12-thia-6,9-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,5,8-trione
PubChem CID52937335
Molecular FormulaC20H21BrN4O7S
Molecular Weight541.38 g/mol
Exact Mass540.03
IUPAC Name(10R)-18-bromo-10-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-15-hydroxy-17-methoxy-3-oxa-12-thia-6,9-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,5,8-trione
SMILESCOc1cc(O)c2c(c1Br)C(=O)OCC(=O)NCC(=O)N[C@H](c1nc(C3CC3)no1)CSC2
InChIInChI=1S/C20H21BrN4O7S/c1-30-13-4-12(26)10-7-33-8-11(19-24-18(25-32-19)9-2-3-9)23-14(27)5-22-15(28)6-31-20(29)16(10)17(13)21/h4,9,11,26H,2-3,5-8H2,1H3,(H,22,28)(H,23,27)/t11-/m0/s1
InChIKeyODCHVEJTYRVBEW-NSHDSACASA-N
XLogP1.80
TPSA152.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.38
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (10R)-18-bromo-10-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-15-hydroxy-17-methoxy-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-10-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-15-hydroxy-17-methoxy-3-oxa-12-thia-6,9-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,5,8-trione (CID 52937335) is (10R)-18-bromo-10-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-15-hydroxy-17-methoxy-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-10-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-15-hydroxy-17-methoxy-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-10-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-15-hydroxy-17-methoxy-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)NCC(=O)N[C@H](c1nc(C3CC3)no1)CSC2.
What is the InChIKey of (10R)-18-bromo-10-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-15-hydroxy-17-methoxy-3-oxa-12-thia-6,9-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,5,8-trione?
The InChIKey is ODCHVEJTYRVBEW-NSHDSACASA-N. The full InChI is InChI=1S/C20H21BrN4O7S/c1-30-13-4-12(26)10-7-33-8-11(19-24-18(25-32-19)9-2-3-9)23-14(27)5-22-15(28)6-31-20(29)16(10)17(13)21/h4,9,11,26H,2-3,5-8H2,1H3,(H,22,28)(H,23,27)/t11-/m0/s1.
What are the key properties of (10R)-18-bromo-10-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-15-hydroxy-17-methoxy-3-oxa-12-thia-6,9-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,5,8-trione?
(10R)-18-bromo-10-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-15-hydroxy-17-methoxy-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 541.38 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-18-bromo-10-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-15-hydroxy-17-methoxy-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 52937335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).