N-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(tetrazol-1-yl)acetamide

C18H26N6O2 — CID 42246587

IUPACN-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(tetrazol-1-yl)acetamide
SMILESCCCC[C@H]1CN(CCNC(=O)Cn2cnnn2)Cc2ccccc2O1
InChIInChI=1S/C18H26N6O2/c1-2-3-7-16-12-23(11-15-6-4-5-8-17(15)26-16)10-9-19-18(25)13-24-14-20-21-22-24/h4-6,8,14,16H,2-3,7,9-13H2,1H3,(H,19,25)/t16-/m0/s1
InChIKeyMQUIISXUIRJNOM-INIZCTEOSA-N
MW358.45 g/mol
LogP1.24
Rot. Bonds8

About N-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(tetrazol-1-yl)acetamide

N-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(tetrazol-1-yl)acetamide (PubChem CID 42246587) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is N-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(tetrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(tetrazol-1-yl)acetamide
PubChem CID42246587
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC NameN-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(tetrazol-1-yl)acetamide
SMILESCCCC[C@H]1CN(CCNC(=O)Cn2cnnn2)Cc2ccccc2O1
InChIInChI=1S/C18H26N6O2/c1-2-3-7-16-12-23(11-15-6-4-5-8-17(15)26-16)10-9-19-18(25)13-24-14-20-21-22-24/h4-6,8,14,16H,2-3,7,9-13H2,1H3,(H,19,25)/t16-/m0/s1
InChIKeyMQUIISXUIRJNOM-INIZCTEOSA-N
XLogP1.24
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(tetrazol-1-yl)acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(tetrazol-1-yl)acetamide?
The IUPAC name of N-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(tetrazol-1-yl)acetamide (CID 42246587) is N-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(tetrazol-1-yl)acetamide.
What is the SMILES notation for N-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(tetrazol-1-yl)acetamide?
The canonical SMILES for N-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(tetrazol-1-yl)acetamide is CCCC[C@H]1CN(CCNC(=O)Cn2cnnn2)Cc2ccccc2O1.
What is the InChIKey of N-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(tetrazol-1-yl)acetamide?
The InChIKey is MQUIISXUIRJNOM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-2-3-7-16-12-23(11-15-6-4-5-8-17(15)26-16)10-9-19-18(25)13-24-14-20-21-22-24/h4-6,8,14,16H,2-3,7,9-13H2,1H3,(H,19,25)/t16-/m0/s1.
What are the key properties of N-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(tetrazol-1-yl)acetamide?
N-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(tetrazol-1-yl)acetamide has a molecular weight of 358.45 g/mol, XLogP of 1.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(tetrazol-1-yl)acetamide is sourced from PubChem (CID 42246587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).