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

C26H36N4O2 — CID 45209013

IUPAC[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone
SMILESCCN(Cc1ccncc1)Cc1ccc2c(c1)CN(C(=O)C1CCCCCN1C)CCO2
InChIInChI=1S/C26H36N4O2/c1-3-29(18-21-10-12-27-13-11-21)19-22-8-9-25-23(17-22)20-30(15-16-32-25)26(31)24-7-5-4-6-14-28(24)2/h8-13,17,24H,3-7,14-16,18-20H2,1-2H3
InChIKeyGNDMZZPPFKDTBV-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.70
Rot. Bonds6

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

[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone (PubChem CID 45209013) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is [7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone.

Molecular Properties

Compound Name[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone
PubChem CID45209013
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone
SMILESCCN(Cc1ccncc1)Cc1ccc2c(c1)CN(C(=O)C1CCCCCN1C)CCO2
InChIInChI=1S/C26H36N4O2/c1-3-29(18-21-10-12-27-13-11-21)19-22-8-9-25-23(17-22)20-30(15-16-32-25)26(31)24-7-5-4-6-14-28(24)2/h8-13,17,24H,3-7,14-16,18-20H2,1-2H3
InChIKeyGNDMZZPPFKDTBV-UHFFFAOYSA-N
XLogP3.70
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopentyl-7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91912129
[7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone
CID 56859309
1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 26345264
3-[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-diethylpropanamide
CID 91921100
N-(pyridin-4-ylmethyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine
CID 118760481
cyclohexyl-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 46394340
N-[(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]-N-methylacetamide
CID 90383735
1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)azepane-2-carboxamide
CID 131922742
N-[[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide
CID 50832990
1-acetyl-N-ethyl-N-(pyridin-4-ylmethyl)piperidine-2-carboxamide
CID 146086260
1-[7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1H-indol-3-yl)ethanone
CID 91912126
[7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-spiro[2.4]heptan-2-yl]methanone
CID 125168127

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]-(1-methylazepan-2-yl)methanone?
The IUPAC name of [7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone (CID 45209013) is [7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone.
What is the SMILES notation for [7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone?
The canonical SMILES for [7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone is CCN(Cc1ccncc1)Cc1ccc2c(c1)CN(C(=O)C1CCCCCN1C)CCO2.
What is the InChIKey of [7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone?
The InChIKey is GNDMZZPPFKDTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-3-29(18-21-10-12-27-13-11-21)19-22-8-9-25-23(17-22)20-30(15-16-32-25)26(31)24-7-5-4-6-14-28(24)2/h8-13,17,24H,3-7,14-16,18-20H2,1-2H3.
What are the key properties of [7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone?
[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone has a molecular weight of 436.60 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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]-(1-methylazepan-2-yl)methanone is sourced from PubChem (CID 45209013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).