N-methyl-N-[[4-(4-pyrazol-1-ylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-pyridin-2-ylethanamine

C25H33N5O — CID 126465656

IUPACN-methyl-N-[[4-(4-pyrazol-1-ylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-pyridin-2-ylethanamine
SMILESCC(CCn1cccn1)N1CCOc2ccc(CN(C)CCc3ccccn3)cc2C1
InChIInChI=1S/C25H33N5O/c1-21(9-15-30-13-5-12-27-30)29-16-17-31-25-8-7-22(18-23(25)20-29)19-28(2)14-10-24-6-3-4-11-26-24/h3-8,11-13,18,21H,9-10,14-17,19-20H2,1-2H3
InChIKeyRLZZEYWASPVGJU-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.63
Rot. Bonds9

About N-methyl-N-[[4-(4-pyrazol-1-ylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-pyridin-2-ylethanamine

N-methyl-N-[[4-(4-pyrazol-1-ylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-pyridin-2-ylethanamine (PubChem CID 126465656) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is N-methyl-N-[[4-(4-pyrazol-1-ylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-pyridin-2-ylethanamine.

Molecular Properties

Compound NameN-methyl-N-[[4-(4-pyrazol-1-ylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-pyridin-2-ylethanamine
PubChem CID126465656
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC NameN-methyl-N-[[4-(4-pyrazol-1-ylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-pyridin-2-ylethanamine
SMILESCC(CCn1cccn1)N1CCOc2ccc(CN(C)CCc3ccccn3)cc2C1
InChIInChI=1S/C25H33N5O/c1-21(9-15-30-13-5-12-27-30)29-16-17-31-25-8-7-22(18-23(25)20-29)19-28(2)14-10-24-6-3-4-11-26-24/h3-8,11-13,18,21H,9-10,14-17,19-20H2,1-2H3
InChIKeyRLZZEYWASPVGJU-UHFFFAOYSA-N
XLogP3.63
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-methyl-N-[[4-(4-pyrazol-1-ylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-pyridin-2-ylethanamine with MolForge

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Launch Full Analysis

Related Compounds

1H-indol-2-yl-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 118756230
3-(furan-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-phenylpropan-1-one
CID 45197720
N-methyl-2-pyridin-2-yl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine
CID 118759249
3-(6-fluoro-1H-benzimidazol-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 42483506
N-methyl-3-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide
CID 91910056
N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 126435475
N-methyl-2-pyridin-2-yl-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103438267
4-(3-phenylpropyl)-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 30726164
3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide
CID 91921094
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-pyrazol-1-ylethanamine
CID 50970555
N-benzyl-N-methyl-2-pyridin-2-ylethanamine;oxalic acid
CID 17384893
4-cyclobutyl-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126463539

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[4-(4-pyrazol-1-ylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-pyridin-2-ylethanamine?
The IUPAC name of N-methyl-N-[[4-(4-pyrazol-1-ylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-pyridin-2-ylethanamine (CID 126465656) is N-methyl-N-[[4-(4-pyrazol-1-ylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-pyridin-2-ylethanamine.
What is the SMILES notation for N-methyl-N-[[4-(4-pyrazol-1-ylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-pyridin-2-ylethanamine?
The canonical SMILES for N-methyl-N-[[4-(4-pyrazol-1-ylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-pyridin-2-ylethanamine is CC(CCn1cccn1)N1CCOc2ccc(CN(C)CCc3ccccn3)cc2C1.
What is the InChIKey of N-methyl-N-[[4-(4-pyrazol-1-ylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-pyridin-2-ylethanamine?
The InChIKey is RLZZEYWASPVGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O/c1-21(9-15-30-13-5-12-27-30)29-16-17-31-25-8-7-22(18-23(25)20-29)19-28(2)14-10-24-6-3-4-11-26-24/h3-8,11-13,18,21H,9-10,14-17,19-20H2,1-2H3.
What are the key properties of N-methyl-N-[[4-(4-pyrazol-1-ylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-pyridin-2-ylethanamine?
N-methyl-N-[[4-(4-pyrazol-1-ylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-pyridin-2-ylethanamine has a molecular weight of 419.57 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[4-(4-pyrazol-1-ylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-pyridin-2-ylethanamine is sourced from PubChem (CID 126465656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).