4-methyl-N-[5-(3-pyridin-3-ylphenyl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-amine

C23H21N5O2 — CID 44527002

IUPAC4-methyl-N-[5-(3-pyridin-3-ylphenyl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-amine
SMILESCN1CCOc2ccc(Nc3nnc(-c4cccc(-c5cccnc5)c4)o3)cc2C1
InChIInChI=1S/C23H21N5O2/c1-28-10-11-29-21-8-7-20(13-19(21)15-28)25-23-27-26-22(30-23)17-5-2-4-16(12-17)18-6-3-9-24-14-18/h2-9,12-14H,10-11,15H2,1H3,(H,25,27)
InChIKeyYBYFGERFMDEVHD-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.37
Rot. Bonds4

About 4-methyl-N-[5-(3-pyridin-3-ylphenyl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-amine

4-methyl-N-[5-(3-pyridin-3-ylphenyl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-amine (PubChem CID 44527002) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-methyl-N-[5-(3-pyridin-3-ylphenyl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-amine.

Molecular Properties

Compound Name4-methyl-N-[5-(3-pyridin-3-ylphenyl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-amine
PubChem CID44527002
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name4-methyl-N-[5-(3-pyridin-3-ylphenyl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-amine
SMILESCN1CCOc2ccc(Nc3nnc(-c4cccc(-c5cccnc5)c4)o3)cc2C1
InChIInChI=1S/C23H21N5O2/c1-28-10-11-29-21-8-7-20(13-19(21)15-28)25-23-27-26-22(30-23)17-5-2-4-16(12-17)18-6-3-9-24-14-18/h2-9,12-14H,10-11,15H2,1H3,(H,25,27)
InChIKeyYBYFGERFMDEVHD-UHFFFAOYSA-N
XLogP4.37
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-(3-pyridin-3-ylphenyl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-amine?
The IUPAC name of 4-methyl-N-[5-(3-pyridin-3-ylphenyl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-amine (CID 44527002) is 4-methyl-N-[5-(3-pyridin-3-ylphenyl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-amine.
What is the SMILES notation for 4-methyl-N-[5-(3-pyridin-3-ylphenyl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-amine?
The canonical SMILES for 4-methyl-N-[5-(3-pyridin-3-ylphenyl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-amine is CN1CCOc2ccc(Nc3nnc(-c4cccc(-c5cccnc5)c4)o3)cc2C1.
What is the InChIKey of 4-methyl-N-[5-(3-pyridin-3-ylphenyl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-amine?
The InChIKey is YBYFGERFMDEVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-28-10-11-29-21-8-7-20(13-19(21)15-28)25-23-27-26-22(30-23)17-5-2-4-16(12-17)18-6-3-9-24-14-18/h2-9,12-14H,10-11,15H2,1H3,(H,25,27).
What are the key properties of 4-methyl-N-[5-(3-pyridin-3-ylphenyl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-amine?
4-methyl-N-[5-(3-pyridin-3-ylphenyl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-amine has a molecular weight of 399.45 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5-(3-pyridin-3-ylphenyl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-amine is sourced from PubChem (CID 44527002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).