[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C30H33N5O2 — CID 42247284

About [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 42247284) has the molecular formula C30H33N5O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

• Compound Name: [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• PubChem CID: 42247284
• Molecular Formula: C30H33N5O2
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.26
• IUPAC Name: [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• SMILES: CCN(Cc1ccncc1)Cc1ccc2c(c1)CN(C(=O)c1cccc(-n3nc(C)cc3C)c1)CCO2
• InChI: InChI=1S/C30H33N5O2/c1-4-33(19-24-10-12-31-13-11-24)20-25-8-9-29-27(17-25)21-34(14-15-37-29)30(36)26-6-5-7-28(18-26)35-23(3)16-22(2)32-35/h5-13,16-18H,4,14-15,19-21H2,1-3H3
• InChIKey: TVQNTYWVMCCFFZ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The IUPAC name of [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 42247284) is [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

What is the SMILES notation for [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The canonical SMILES for [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CCN(Cc1ccncc1)Cc1ccc2c(c1)CN(C(=O)c1cccc(-n3nc(C)cc3C)c1)CCO2.

What is the InChIKey of [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The InChIKey is TVQNTYWVMCCFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2/c1-4-33(19-24-10-12-31-13-11-24)20-25-8-9-29-27(17-25)21-34(14-15-37-29)30(36)26-6-5-7-28(18-26)35-23(3)16-22(2)32-35/h5-13,16-18H,4,14-15,19-21H2,1-3H3.

What are the key properties of [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 495.63 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 42247284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).