2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(2-hydroxypropyl)acetamide

C28H33N5O4 — CID 75302059

IUPAC2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(2-hydroxypropyl)acetamide
SMILESCc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(CC(=O)NCC(C)O)CC2
InChIInChI=1S/C28H33N5O4/c1-17(2)36-25-8-6-21(13-22(25)14-29)28-31-27(32-37-28)24-7-5-20-9-11-33(12-10-23(20)19(24)4)16-26(35)30-15-18(3)34/h5-8,13,17-18,34H,9-12,15-16H2,1-4H3,(H,30,35)
InChIKeyYUKBHNWYWQIQCD-UHFFFAOYSA-N
MW503.60 g/mol
LogP3.27
Rot. Bonds8

About 2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(2-hydroxypropyl)acetamide

2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(2-hydroxypropyl)acetamide (PubChem CID 75302059) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(2-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(2-hydroxypropyl)acetamide
PubChem CID75302059
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Name2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(2-hydroxypropyl)acetamide
SMILESCc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(CC(=O)NCC(C)O)CC2
InChIInChI=1S/C28H33N5O4/c1-17(2)36-25-8-6-21(13-22(25)14-29)28-31-27(32-37-28)24-7-5-20-9-11-33(12-10-23(20)19(24)4)16-26(35)30-15-18(3)34/h5-8,13,17-18,34H,9-12,15-16H2,1-4H3,(H,30,35)
InChIKeyYUKBHNWYWQIQCD-UHFFFAOYSA-N
XLogP3.27
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(2-hydroxypropyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(2-hydroxypropyl)acetamide?
The IUPAC name of 2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(2-hydroxypropyl)acetamide (CID 75302059) is 2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(2-hydroxypropyl)acetamide.
What is the SMILES notation for 2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(2-hydroxypropyl)acetamide?
The canonical SMILES for 2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(2-hydroxypropyl)acetamide is Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(CC(=O)NCC(C)O)CC2.
What is the InChIKey of 2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(2-hydroxypropyl)acetamide?
The InChIKey is YUKBHNWYWQIQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-17(2)36-25-8-6-21(13-22(25)14-29)28-31-27(32-37-28)24-7-5-20-9-11-33(12-10-23(20)19(24)4)16-26(35)30-15-18(3)34/h5-8,13,17-18,34H,9-12,15-16H2,1-4H3,(H,30,35).
What are the key properties of 2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(2-hydroxypropyl)acetamide?
2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(2-hydroxypropyl)acetamide has a molecular weight of 503.60 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(2-hydroxypropyl)acetamide is sourced from PubChem (CID 75302059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).