N-[3-(benzotriazol-1-yl)propyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide

C23H29N5O2 — CID 126467289

IUPACN-[3-(benzotriazol-1-yl)propyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
SMILESCc1ccc2c(c1)CN(CCC(=O)NCCCn1nnc3ccccc31)CC(C)O2
InChIInChI=1S/C23H29N5O2/c1-17-8-9-22-19(14-17)16-27(15-18(2)30-22)13-10-23(29)24-11-5-12-28-21-7-4-3-6-20(21)25-26-28/h3-4,6-9,14,18H,5,10-13,15-16H2,1-2H3,(H,24,29)
InChIKeyYHCOWJSNKOXCSY-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.92
Rot. Bonds7

About N-[3-(benzotriazol-1-yl)propyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide

N-[3-(benzotriazol-1-yl)propyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide (PubChem CID 126467289) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[3-(benzotriazol-1-yl)propyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide.

Molecular Properties

Compound NameN-[3-(benzotriazol-1-yl)propyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
PubChem CID126467289
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC NameN-[3-(benzotriazol-1-yl)propyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
SMILESCc1ccc2c(c1)CN(CCC(=O)NCCCn1nnc3ccccc31)CC(C)O2
InChIInChI=1S/C23H29N5O2/c1-17-8-9-22-19(14-17)16-27(15-18(2)30-22)13-10-23(29)24-11-5-12-28-21-7-4-3-6-20(21)25-26-28/h3-4,6-9,14,18H,5,10-13,15-16H2,1-2H3,(H,24,29)
InChIKeyYHCOWJSNKOXCSY-UHFFFAOYSA-N
XLogP2.92
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(benzotriazol-1-yl)propyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 45165586
3-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3S)-oxolan-3-yl]propanamide
CID 124749610
N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazine-2-carboxamide
CID 45165893
(3S)-N-[2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 42317934
N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 45202259
3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide
CID 42235988
N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide
CID 92678835
2-(benzotriazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 39854876
3-(6-methylbenzotriazol-1-yl)-N-[10-(6-methylbenzotriazol-1-yl)-8-oxodecyl]propanamide
CID 165077661
N-[3-(benzotriazol-1-yl)propyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
CID 97444802
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512875
N-[(1-benzylpyrazol-4-yl)methyl]-2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 26317007

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzotriazol-1-yl)propyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The IUPAC name of N-[3-(benzotriazol-1-yl)propyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide (CID 126467289) is N-[3-(benzotriazol-1-yl)propyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide.
What is the SMILES notation for N-[3-(benzotriazol-1-yl)propyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The canonical SMILES for N-[3-(benzotriazol-1-yl)propyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide is Cc1ccc2c(c1)CN(CCC(=O)NCCCn1nnc3ccccc31)CC(C)O2.
What is the InChIKey of N-[3-(benzotriazol-1-yl)propyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The InChIKey is YHCOWJSNKOXCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-17-8-9-22-19(14-17)16-27(15-18(2)30-22)13-10-23(29)24-11-5-12-28-21-7-4-3-6-20(21)25-26-28/h3-4,6-9,14,18H,5,10-13,15-16H2,1-2H3,(H,24,29).
What are the key properties of N-[3-(benzotriazol-1-yl)propyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
N-[3-(benzotriazol-1-yl)propyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide has a molecular weight of 407.52 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzotriazol-1-yl)propyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide is sourced from PubChem (CID 126467289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).