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

C30H31F3N6OS — CID 11497924

IUPAC10-methyl-7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-2-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
SMILESCc1ccc2c(-c3nnc(SCCC(C)N4CCc5cc6nc(C(F)(F)F)oc6c(C)c5CC4)n3C)cccc2n1
InChIInChI=1S/C30H31F3N6OS/c1-17-8-9-22-23(6-5-7-24(22)34-17)27-36-37-29(38(27)4)41-15-12-18(2)39-13-10-20-16-25-26(19(3)21(20)11-14-39)40-28(35-25)30(31,32)33/h5-9,16,18H,10-15H2,1-4H3
InChIKeyILAPINSYTQOSTH-UHFFFAOYSA-N
MW580.68 g/mol
LogP6.78
Rot. Bonds6

About 10-methyl-7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-2-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine

10-methyl-7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-2-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine (PubChem CID 11497924) has the molecular formula C30H31F3N6OS and a molecular weight of 580.68 g/mol. Its IUPAC name is 10-methyl-7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-2-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine.

Molecular Properties

Compound Name10-methyl-7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-2-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
PubChem CID11497924
Molecular FormulaC30H31F3N6OS
Molecular Weight580.68 g/mol
Exact Mass580.22
IUPAC Name10-methyl-7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-2-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
SMILESCc1ccc2c(-c3nnc(SCCC(C)N4CCc5cc6nc(C(F)(F)F)oc6c(C)c5CC4)n3C)cccc2n1
InChIInChI=1S/C30H31F3N6OS/c1-17-8-9-22-23(6-5-7-24(22)34-17)27-36-37-29(38(27)4)41-15-12-18(2)39-13-10-20-16-25-26(19(3)21(20)11-14-39)40-28(35-25)30(31,32)33/h5-9,16,18H,10-15H2,1-4H3
InChIKeyILAPINSYTQOSTH-UHFFFAOYSA-N
XLogP6.78
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 10-methyl-7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-2-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-2-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
The IUPAC name of 10-methyl-7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-2-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine (CID 11497924) is 10-methyl-7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-2-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine.
What is the SMILES notation for 10-methyl-7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-2-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
The canonical SMILES for 10-methyl-7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-2-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine is Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5cc6nc(C(F)(F)F)oc6c(C)c5CC4)n3C)cccc2n1.
What is the InChIKey of 10-methyl-7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-2-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
The InChIKey is ILAPINSYTQOSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6OS/c1-17-8-9-22-23(6-5-7-24(22)34-17)27-36-37-29(38(27)4)41-15-12-18(2)39-13-10-20-16-25-26(19(3)21(20)11-14-39)40-28(35-25)30(31,32)33/h5-9,16,18H,10-15H2,1-4H3.
What are the key properties of 10-methyl-7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-2-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
10-methyl-7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-2-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine has a molecular weight of 580.68 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-2-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine is sourced from PubChem (CID 11497924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).