N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide

C23H26FN5O2 — CID 45205078

IUPACN-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cncn1)NCCN1Cc2ccccc2OC(c2ccccc2F)C1
InChIInChI=1S/C23H26FN5O2/c24-20-8-3-2-7-19(20)22-15-28(14-18-6-1-4-9-21(18)31-22)13-11-26-23(30)10-5-12-29-17-25-16-27-29/h1-4,6-9,16-17,22H,5,10-15H2,(H,26,30)
InChIKeyUMYXNFBWROWXDI-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.95
Rot. Bonds8

About N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide

N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 45205078) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID45205078
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC NameN-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cncn1)NCCN1Cc2ccccc2OC(c2ccccc2F)C1
InChIInChI=1S/C23H26FN5O2/c24-20-8-3-2-7-19(20)22-15-28(14-18-6-1-4-9-21(18)31-22)13-11-26-23(30)10-5-12-29-17-25-16-27-29/h1-4,6-9,16-17,22H,5,10-15H2,(H,26,30)
InChIKeyUMYXNFBWROWXDI-UHFFFAOYSA-N
XLogP2.95
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide 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-propan-2-yloxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)piperidine-1-carboxamide
CID 53622078
N-[(2-ethoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)piperidine-1-carboxamide
CID 53622247
N-({7-[2-(allyloxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-(3-fluorophenyl)acetamide
CID 28311925
N-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(tetrazol-1-yl)acetamide
CID 42246587
N-[1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide
CID 10205191
N-[(2R)-1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide
CID 53241559
2-(4-fluorophenoxy)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 18132325
2-(3-fluorophenoxy)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 18132390
2-(2-fluorophenoxy)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 18132392
N-[2-(2-fluorophenoxy)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 18145603
(6R)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one
CID 26232875
(6S)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one
CID 26232877

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide (CID 45205078) is N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide is O=C(CCCn1cncn1)NCCN1Cc2ccccc2OC(c2ccccc2F)C1.
What is the InChIKey of N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is UMYXNFBWROWXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2/c24-20-8-3-2-7-19(20)22-15-28(14-18-6-1-4-9-21(18)31-22)13-11-26-23(30)10-5-12-29-17-25-16-27-29/h1-4,6-9,16-17,22H,5,10-15H2,(H,26,30).
What are the key properties of N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide?
N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 423.49 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 45205078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).