3-methyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine

C28H30N6OS — CID 11648990

IUPAC3-methyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine
SMILESCc1ccc2c(-c3nnc(SCCCN4CCc5cc6onc(C)c6cc5CC4)n3C)cccc2n1
InChIInChI=1S/C28H30N6OS/c1-18-8-9-22-23(6-4-7-25(22)29-18)27-30-31-28(33(27)3)36-15-5-12-34-13-10-20-16-24-19(2)32-35-26(24)17-21(20)11-14-34/h4,6-9,16-17H,5,10-15H2,1-3H3
InChIKeyOZZLMZAQJKSGCB-UHFFFAOYSA-N
MW498.66 g/mol
LogP5.37
Rot. Bonds6

About 3-methyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine

3-methyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine (PubChem CID 11648990) has the molecular formula C28H30N6OS and a molecular weight of 498.66 g/mol. Its IUPAC name is 3-methyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine.

Molecular Properties

Compound Name3-methyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine
PubChem CID11648990
Molecular FormulaC28H30N6OS
Molecular Weight498.66 g/mol
Exact Mass498.22
IUPAC Name3-methyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine
SMILESCc1ccc2c(-c3nnc(SCCCN4CCc5cc6onc(C)c6cc5CC4)n3C)cccc2n1
InChIInChI=1S/C28H30N6OS/c1-18-8-9-22-23(6-4-7-25(22)29-18)27-30-31-28(33(27)3)36-15-5-12-34-13-10-20-16-24-19(2)32-35-26(24)17-21(20)11-14-34/h4,6-9,16-17H,5,10-15H2,1-3H3
InChIKeyOZZLMZAQJKSGCB-UHFFFAOYSA-N
XLogP5.37
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-methyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine?
The IUPAC name of 3-methyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine (CID 11648990) is 3-methyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine.
What is the SMILES notation for 3-methyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine?
The canonical SMILES for 3-methyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine is Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6onc(C)c6cc5CC4)n3C)cccc2n1.
What is the InChIKey of 3-methyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine?
The InChIKey is OZZLMZAQJKSGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6OS/c1-18-8-9-22-23(6-4-7-25(22)29-18)27-30-31-28(33(27)3)36-15-5-12-34-13-10-20-16-24-19(2)32-35-26(24)17-21(20)11-14-34/h4,6-9,16-17H,5,10-15H2,1-3H3.
What are the key properties of 3-methyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine?
3-methyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine has a molecular weight of 498.66 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine is sourced from PubChem (CID 11648990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).