(2'-iminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl)-[4-(3-methylpyrazol-1-yl)phenyl]methanone

C25H26N4O — CID 89218850

IUPAC(2'-iminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl)-[4-(3-methylpyrazol-1-yl)phenyl]methanone
SMILES[H]/N=C1\CCCC12CCN(C(=O)c1ccc(-n3ccc(C)n3)cc1)c1ccccc1C2
InChIInChI=1S/C25H26N4O/c1-18-12-15-29(27-18)21-10-8-19(9-11-21)24(30)28-16-14-25(13-4-7-23(25)26)17-20-5-2-3-6-22(20)28/h2-3,5-6,8-12,15,26H,4,7,13-14,16-17H2,1H3/b26-23+
InChIKeyRKBBDULJXKKLSK-WNAAXNPUSA-N
MW398.51 g/mol
LogP4.96
Rot. Bonds2

About (2'-iminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl)-[4-(3-methylpyrazol-1-yl)phenyl]methanone

(2'-iminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl)-[4-(3-methylpyrazol-1-yl)phenyl]methanone (PubChem CID 89218850) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is (2'-iminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl)-[4-(3-methylpyrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name(2'-iminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl)-[4-(3-methylpyrazol-1-yl)phenyl]methanone
PubChem CID89218850
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name(2'-iminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl)-[4-(3-methylpyrazol-1-yl)phenyl]methanone
SMILES[H]/N=C1\CCCC12CCN(C(=O)c1ccc(-n3ccc(C)n3)cc1)c1ccccc1C2
InChIInChI=1S/C25H26N4O/c1-18-12-15-29(27-18)21-10-8-19(9-11-21)24(30)28-16-14-25(13-4-7-23(25)26)17-20-5-2-3-6-22(20)28/h2-3,5-6,8-12,15,26H,4,7,13-14,16-17H2,1H3/b26-23+
InChIKeyRKBBDULJXKKLSK-WNAAXNPUSA-N
XLogP4.96
TPSA61.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2'-iminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl)-[4-(3-methylpyrazol-1-yl)phenyl]methanone 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

[(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl]-[4-(3-methylpyrazol-1-yl)phenyl]methanone
CID 25129937
(4-methylpiperazin-1-yl)-[1-[4-(3-methylpyrazol-1-yl)benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-yl]methanone
CID 23598538
5-fluoro-N-[4-[(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-methylbenzamide
CID 25129938
ethyl (4R)-4-methyl-1-[2-methyl-4-(3-methylpyrazol-1-yl)benzoyl]-5-oxo-2,3-dihydro-1-benzazepine-4-carboxylate
CID 154686563
N-[4-[(2'E)-2'-(aminomethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-phenylbenzamide
CID 59862314
(4-pyrrol-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 10591515
(4-aminophenyl)-(1'-methylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-piperidine]-1-yl)methanone
CID 24963547
(4-phenylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 67839485
1-[4-(3-methylpyrazol-1-yl)benzoyl]piperidine-3-carboxamide
CID 71895515
(4-aminophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2984117
2,3-dihydroindol-1-yl-[4-[(2-methylimidazol-1-yl)methyl]phenyl]methanone
CID 43926287
N-phenyl-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-carbonyl)benzamide
CID 142106799

Frequently Asked Questions

What is the IUPAC name of (2'-iminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl)-[4-(3-methylpyrazol-1-yl)phenyl]methanone?
The IUPAC name of (2'-iminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl)-[4-(3-methylpyrazol-1-yl)phenyl]methanone (CID 89218850) is (2'-iminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl)-[4-(3-methylpyrazol-1-yl)phenyl]methanone.
What is the SMILES notation for (2'-iminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl)-[4-(3-methylpyrazol-1-yl)phenyl]methanone?
The canonical SMILES for (2'-iminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl)-[4-(3-methylpyrazol-1-yl)phenyl]methanone is [H]/N=C1\CCCC12CCN(C(=O)c1ccc(-n3ccc(C)n3)cc1)c1ccccc1C2.
What is the InChIKey of (2'-iminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl)-[4-(3-methylpyrazol-1-yl)phenyl]methanone?
The InChIKey is RKBBDULJXKKLSK-WNAAXNPUSA-N. The full InChI is InChI=1S/C25H26N4O/c1-18-12-15-29(27-18)21-10-8-19(9-11-21)24(30)28-16-14-25(13-4-7-23(25)26)17-20-5-2-3-6-22(20)28/h2-3,5-6,8-12,15,26H,4,7,13-14,16-17H2,1H3/b26-23+.
What are the key properties of (2'-iminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl)-[4-(3-methylpyrazol-1-yl)phenyl]methanone?
(2'-iminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl)-[4-(3-methylpyrazol-1-yl)phenyl]methanone has a molecular weight of 398.51 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'-iminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl)-[4-(3-methylpyrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 89218850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).