N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-pentyl-1H-pyrazole-3-carboxamide

C18H22N4O3 — CID 118557254

IUPACN-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-pentyl-1H-pyrazole-3-carboxamide
SMILESCCCCCc1cc(C(=O)N[C@H]2COc3ccccc3NC2=O)n[nH]1
InChIInChI=1S/C18H22N4O3/c1-2-3-4-7-12-10-14(22-21-12)17(23)20-15-11-25-16-9-6-5-8-13(16)19-18(15)24/h5-6,8-10,15H,2-4,7,11H2,1H3,(H,19,24)(H,20,23)(H,21,22)/t15-/m0/s1
InChIKeyKSXXLKPPWYRQCT-HNNXBMFYSA-N
MW342.40 g/mol
LogP2.27
Rot. Bonds6

About N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-pentyl-1H-pyrazole-3-carboxamide

N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-pentyl-1H-pyrazole-3-carboxamide (PubChem CID 118557254) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-pentyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-pentyl-1H-pyrazole-3-carboxamide
PubChem CID118557254
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC NameN-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-pentyl-1H-pyrazole-3-carboxamide
SMILESCCCCCc1cc(C(=O)N[C@H]2COc3ccccc3NC2=O)n[nH]1
InChIInChI=1S/C18H22N4O3/c1-2-3-4-7-12-10-14(22-21-12)17(23)20-15-11-25-16-9-6-5-8-13(16)19-18(15)24/h5-6,8-10,15H,2-4,7,11H2,1H3,(H,19,24)(H,20,23)(H,21,22)/t15-/m0/s1
InChIKeyKSXXLKPPWYRQCT-HNNXBMFYSA-N
XLogP2.27
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-pentyl-1H-pyrazole-3-carboxamide 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

(5R)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
CID 124178682
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 118557110
5-benzyl-1-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
CID 137635629
US10988459, Example 14
CID 124178604
US10988459, Example 18
CID 124178618
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-phenyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 124178648
US10988459, Example 55
CID 124178681
US10988459, Example 61
CID 124178694
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-1H-indazole-3-carboxamide
CID 124178745
CID 124184381
CID 124184381
US10988459, Example 56
CID 124189749
(4-(2-methoxyphenyl)piperazin-1-yl)(3-phenyl-1H-pyrazol-5-yl)methanone
CID 8867347

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-pentyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-pentyl-1H-pyrazole-3-carboxamide (CID 118557254) is N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-pentyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-pentyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-pentyl-1H-pyrazole-3-carboxamide is CCCCCc1cc(C(=O)N[C@H]2COc3ccccc3NC2=O)n[nH]1.
What is the InChIKey of N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-pentyl-1H-pyrazole-3-carboxamide?
The InChIKey is KSXXLKPPWYRQCT-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-2-3-4-7-12-10-14(22-21-12)17(23)20-15-11-25-16-9-6-5-8-13(16)19-18(15)24/h5-6,8-10,15H,2-4,7,11H2,1H3,(H,19,24)(H,20,23)(H,21,22)/t15-/m0/s1.
What are the key properties of N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-pentyl-1H-pyrazole-3-carboxamide?
N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-pentyl-1H-pyrazole-3-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-pentyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 118557254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).