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

C28H29N5O2 — CID 42340447

IUPAC[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone
SMILESCCN(Cc1ccncc1)Cc1ccc2c(c1)CN(C(=O)c1ccccc1-n1cccn1)CCO2
InChIInChI=1S/C28H29N5O2/c1-2-31(19-22-10-13-29-14-11-22)20-23-8-9-27-24(18-23)21-32(16-17-35-27)28(34)25-6-3-4-7-26(25)33-15-5-12-30-33/h3-15,18H,2,16-17,19-21H2,1H3
InChIKeyUARCXUWWAZFTDG-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.32
Rot. Bonds7

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

[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone (PubChem CID 42340447) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is [7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone
PubChem CID42340447
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone
SMILESCCN(Cc1ccncc1)Cc1ccc2c(c1)CN(C(=O)c1ccccc1-n1cccn1)CCO2
InChIInChI=1S/C28H29N5O2/c1-2-31(19-22-10-13-29-14-11-22)20-23-8-9-27-24(18-23)21-32(16-17-35-27)28(34)25-6-3-4-7-26(25)33-15-5-12-30-33/h3-15,18H,2,16-17,19-21H2,1H3
InChIKeyUARCXUWWAZFTDG-UHFFFAOYSA-N
XLogP4.32
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone (CID 42340447) is [7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone is CCN(Cc1ccncc1)Cc1ccc2c(c1)CN(C(=O)c1ccccc1-n1cccn1)CCO2.
What is the InChIKey of [7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone?
The InChIKey is UARCXUWWAZFTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-2-31(19-22-10-13-29-14-11-22)20-23-8-9-27-24(18-23)21-32(16-17-35-27)28(34)25-6-3-4-7-26(25)33-15-5-12-30-33/h3-15,18H,2,16-17,19-21H2,1H3.
What are the key properties of [7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone?
[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone has a molecular weight of 467.57 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 42340447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).