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

C25H26N4O2 — CID 25129937

IUPAC[(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl]-[4-(3-methylpyrazol-1-yl)phenyl]methanone
SMILESCc1ccn(-c2ccc(C(=O)N3CCC4(CCC/C4=N\O)Cc4ccccc43)cc2)n1
InChIInChI=1S/C25H26N4O2/c1-18-12-15-29(26-18)21-10-8-19(9-11-21)24(30)28-16-14-25(13-4-7-23(25)27-31)17-20-5-2-3-6-22(20)28/h2-3,5-6,8-12,15,31H,4,7,13-14,16-17H2,1H3/b27-23+
InChIKeyPUVYODFPUPRYSN-SLEBQGDGSA-N
MW414.51 g/mol
LogP4.77
Rot. Bonds2

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

[(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl]-[4-(3-methylpyrazol-1-yl)phenyl]methanone (PubChem CID 25129937) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is [(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl]-[4-(3-methylpyrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl]-[4-(3-methylpyrazol-1-yl)phenyl]methanone
PubChem CID25129937
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name[(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl]-[4-(3-methylpyrazol-1-yl)phenyl]methanone
SMILESCc1ccn(-c2ccc(C(=O)N3CCC4(CCC/C4=N\O)Cc4ccccc43)cc2)n1
InChIInChI=1S/C25H26N4O2/c1-18-12-15-29(26-18)21-10-8-19(9-11-21)24(30)28-16-14-25(13-4-7-23(25)27-31)17-20-5-2-3-6-22(20)28/h2-3,5-6,8-12,15,31H,4,7,13-14,16-17H2,1H3/b27-23+
InChIKeyPUVYODFPUPRYSN-SLEBQGDGSA-N
XLogP4.77
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2'-iminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl)-[4-(3-methylpyrazol-1-yl)phenyl]methanone
CID 89218850
(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
2-chloro-5-fluoro-N-[4-[(2'E)-2'-hydrazinylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide;2-chloro-5-fluoro-N-[4-(2'-oxospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl)phenyl]benzamide;hydrazine
CID 172928438
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
ethyl (4R)-4-methyl-1-[2-methyl-4-(3-methylpyrazol-1-yl)benzoyl]-5-oxo-2,3-dihydro-1-benzazepine-4-carboxylate
CID 154686563
(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

Frequently Asked Questions

What is the IUPAC name of [(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl]-[4-(3-methylpyrazol-1-yl)phenyl]methanone?
The IUPAC name of [(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl]-[4-(3-methylpyrazol-1-yl)phenyl]methanone (CID 25129937) is [(2'E)-2'-hydroxyiminospiro[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'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl]-[4-(3-methylpyrazol-1-yl)phenyl]methanone?
The canonical SMILES for [(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl]-[4-(3-methylpyrazol-1-yl)phenyl]methanone is Cc1ccn(-c2ccc(C(=O)N3CCC4(CCC/C4=N\O)Cc4ccccc43)cc2)n1.
What is the InChIKey of [(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl]-[4-(3-methylpyrazol-1-yl)phenyl]methanone?
The InChIKey is PUVYODFPUPRYSN-SLEBQGDGSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-18-12-15-29(26-18)21-10-8-19(9-11-21)24(30)28-16-14-25(13-4-7-23(25)27-31)17-20-5-2-3-6-22(20)28/h2-3,5-6,8-12,15,31H,4,7,13-14,16-17H2,1H3/b27-23+.
What are the key properties of [(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl]-[4-(3-methylpyrazol-1-yl)phenyl]methanone?
[(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl]-[4-(3-methylpyrazol-1-yl)phenyl]methanone has a molecular weight of 414.51 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-yl]-[4-(3-methylpyrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 25129937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).