1-(4-methoxyphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine

C35H28N6O2S — CID 139228635

IUPAC1-(4-methoxyphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
SMILESCOc1ccc(C2=NOC3(c4ccccc4)CC(c4cc5cc(C)ccc5nc4-n4cncn4)Sc4ccccc4N23)cc1
InChIInChI=1S/C35H28N6O2S/c1-23-12-17-29-25(18-23)19-28(34(38-29)40-22-36-21-37-40)32-20-35(26-8-4-3-5-9-26)41(30-10-6-7-11-31(30)44-32)33(39-43-35)24-13-15-27(42-2)16-14-24/h3-19,21-22,32H,20H2,1-2H3
InChIKeyQQPGPIGBLBGKOS-UHFFFAOYSA-N
MW596.72 g/mol
LogP7.42
Rot. Bonds5

About 1-(4-methoxyphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine

1-(4-methoxyphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (PubChem CID 139228635) has the molecular formula C35H28N6O2S and a molecular weight of 596.72 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
PubChem CID139228635
Molecular FormulaC35H28N6O2S
Molecular Weight596.72 g/mol
Exact Mass596.20
IUPAC Name1-(4-methoxyphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
SMILESCOc1ccc(C2=NOC3(c4ccccc4)CC(c4cc5cc(C)ccc5nc4-n4cncn4)Sc4ccccc4N23)cc1
InChIInChI=1S/C35H28N6O2S/c1-23-12-17-29-25(18-23)19-28(34(38-29)40-22-36-21-37-40)32-20-35(26-8-4-3-5-9-26)41(30-10-6-7-11-31(30)44-32)33(39-43-35)24-13-15-27(42-2)16-14-24/h3-19,21-22,32H,20H2,1-2H3
InChIKeyQQPGPIGBLBGKOS-UHFFFAOYSA-N
XLogP7.42
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.72
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
The IUPAC name of 1-(4-methoxyphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (CID 139228635) is 1-(4-methoxyphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
The canonical SMILES for 1-(4-methoxyphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine is COc1ccc(C2=NOC3(c4ccccc4)CC(c4cc5cc(C)ccc5nc4-n4cncn4)Sc4ccccc4N23)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
The InChIKey is QQPGPIGBLBGKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N6O2S/c1-23-12-17-29-25(18-23)19-28(34(38-29)40-22-36-21-37-40)32-20-35(26-8-4-3-5-9-26)41(30-10-6-7-11-31(30)44-32)33(39-43-35)24-13-15-27(42-2)16-14-24/h3-19,21-22,32H,20H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
1-(4-methoxyphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine has a molecular weight of 596.72 g/mol, XLogP of 7.42, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine is sourced from PubChem (CID 139228635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).