1-(4-methoxyphenyl)-3a-phenyl-5-[2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine

C34H26N6O2S — CID 139228627

IUPAC1-(4-methoxyphenyl)-3a-phenyl-5-[2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
SMILESCOc1ccc(C2=NOC3(c4ccccc4)CC(c4cc5ccccc5nc4-n4cncn4)Sc4ccccc4N23)cc1
InChIInChI=1S/C34H26N6O2S/c1-41-26-17-15-23(16-18-26)32-38-42-34(25-10-3-2-4-11-25)20-31(43-30-14-8-7-13-29(30)40(32)34)27-19-24-9-5-6-12-28(24)37-33(27)39-22-35-21-36-39/h2-19,21-22,31H,20H2,1H3
InChIKeyUBELOBBFCDGUQC-UHFFFAOYSA-N
MW582.69 g/mol
LogP7.11
Rot. Bonds5

About 1-(4-methoxyphenyl)-3a-phenyl-5-[2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine

1-(4-methoxyphenyl)-3a-phenyl-5-[2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (PubChem CID 139228627) has the molecular formula C34H26N6O2S and a molecular weight of 582.69 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3a-phenyl-5-[2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3a-phenyl-5-[2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
PubChem CID139228627
Molecular FormulaC34H26N6O2S
Molecular Weight582.69 g/mol
Exact Mass582.18
IUPAC Name1-(4-methoxyphenyl)-3a-phenyl-5-[2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
SMILESCOc1ccc(C2=NOC3(c4ccccc4)CC(c4cc5ccccc5nc4-n4cncn4)Sc4ccccc4N23)cc1
InChIInChI=1S/C34H26N6O2S/c1-41-26-17-15-23(16-18-26)32-38-42-34(25-10-3-2-4-11-25)20-31(43-30-14-8-7-13-29(30)40(32)34)27-19-24-9-5-6-12-28(24)37-33(27)39-22-35-21-36-39/h2-19,21-22,31H,20H2,1H3
InChIKeyUBELOBBFCDGUQC-UHFFFAOYSA-N
XLogP7.11
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3a-phenyl-5-[2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
The IUPAC name of 1-(4-methoxyphenyl)-3a-phenyl-5-[2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (CID 139228627) is 1-(4-methoxyphenyl)-3a-phenyl-5-[2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine.
What is the SMILES notation for 1-(4-methoxyphenyl)-3a-phenyl-5-[2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
The canonical SMILES for 1-(4-methoxyphenyl)-3a-phenyl-5-[2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine is COc1ccc(C2=NOC3(c4ccccc4)CC(c4cc5ccccc5nc4-n4cncn4)Sc4ccccc4N23)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3a-phenyl-5-[2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
The InChIKey is UBELOBBFCDGUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N6O2S/c1-41-26-17-15-23(16-18-26)32-38-42-34(25-10-3-2-4-11-25)20-31(43-30-14-8-7-13-29(30)40(32)34)27-19-24-9-5-6-12-28(24)37-33(27)39-22-35-21-36-39/h2-19,21-22,31H,20H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-3a-phenyl-5-[2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
1-(4-methoxyphenyl)-3a-phenyl-5-[2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine has a molecular weight of 582.69 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3a-phenyl-5-[2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine is sourced from PubChem (CID 139228627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).