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

C27H28N6OS — CID 11496746

IUPAC2-methyl-7-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
SMILESCc1ccc2c(-c3nnc(SCCN4CCc5cc6nc(C)oc6cc5CC4)n3C)cccc2n1
InChIInChI=1S/C27H28N6OS/c1-17-7-8-21-22(5-4-6-23(21)28-17)26-30-31-27(32(26)3)35-14-13-33-11-9-19-15-24-25(34-18(2)29-24)16-20(19)10-12-33/h4-8,15-16H,9-14H2,1-3H3
InChIKeyBYMRLNXYRMIIKD-UHFFFAOYSA-N
MW484.63 g/mol
LogP4.98
Rot. Bonds5

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

2-methyl-7-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine (PubChem CID 11496746) has the molecular formula C27H28N6OS and a molecular weight of 484.63 g/mol. Its IUPAC name is 2-methyl-7-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine.

Molecular Properties

Compound Name2-methyl-7-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
PubChem CID11496746
Molecular FormulaC27H28N6OS
Molecular Weight484.63 g/mol
Exact Mass484.20
IUPAC Name2-methyl-7-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
SMILESCc1ccc2c(-c3nnc(SCCN4CCc5cc6nc(C)oc6cc5CC4)n3C)cccc2n1
InChIInChI=1S/C27H28N6OS/c1-17-7-8-21-22(5-4-6-23(21)28-17)26-30-31-27(32(26)3)35-14-13-33-11-9-19-15-24-25(34-18(2)29-24)16-20(19)10-12-33/h4-8,15-16H,9-14H2,1-3H3
InChIKeyBYMRLNXYRMIIKD-UHFFFAOYSA-N
XLogP4.98
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
The IUPAC name of 2-methyl-7-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine (CID 11496746) is 2-methyl-7-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine.
What is the SMILES notation for 2-methyl-7-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
The canonical SMILES for 2-methyl-7-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine is Cc1ccc2c(-c3nnc(SCCN4CCc5cc6nc(C)oc6cc5CC4)n3C)cccc2n1.
What is the InChIKey of 2-methyl-7-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
The InChIKey is BYMRLNXYRMIIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6OS/c1-17-7-8-21-22(5-4-6-23(21)28-17)26-30-31-27(32(26)3)35-14-13-33-11-9-19-15-24-25(34-18(2)29-24)16-20(19)10-12-33/h4-8,15-16H,9-14H2,1-3H3.
What are the key properties of 2-methyl-7-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
2-methyl-7-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine has a molecular weight of 484.63 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine is sourced from PubChem (CID 11496746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).