(E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enamide

C25H28N2O4 — CID 51357275

IUPAC(E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCCN(CCc3ccccc3)CC1)O2)NO
InChIInChI=1S/C25H28N2O4/c28-22-18-25(31-23-9-7-20(17-21(22)23)8-10-24(29)26-30)12-4-14-27(16-13-25)15-11-19-5-2-1-3-6-19/h1-3,5-10,17,30H,4,11-16,18H2,(H,26,29)/b10-8+
InChIKeyJYAIGXVBIZZBEC-CSKARUKUSA-N
MW420.51 g/mol
LogP3.64
Rot. Bonds5

About (E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enamide

(E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enamide (PubChem CID 51357275) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enamide
PubChem CID51357275
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name(E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCCN(CCc3ccccc3)CC1)O2)NO
InChIInChI=1S/C25H28N2O4/c28-22-18-25(31-23-9-7-20(17-21(22)23)8-10-24(29)26-30)12-4-14-27(16-13-25)15-11-19-5-2-1-3-6-19/h1-3,5-10,17,30H,4,11-16,18H2,(H,26,29)/b10-8+
InChIKeyJYAIGXVBIZZBEC-CSKARUKUSA-N
XLogP3.64
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 57412108
3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
CID 77221147
3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
CID 123271954
(E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-hydroxyprop-2-enamide
CID 51356716
N-hydroxy-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide;hydrochloride
CID 173032837
N-hydroxy-3-[1'-[2-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 123922862
methyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate
CID 77221223
methyl (E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-pyrrolidine]-6-yl]prop-2-enoate
CID 67071414
(E)-3-[1'-[(3-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
CID 87208817
methyl (E)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
CID 66932374
3-[1'-[2-(4-fluorophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 66932293
6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-4-oxo-N-phenyl-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-2'-carboxamide
CID 87208959

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enamide (CID 51357275) is (E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCCN(CCc3ccccc3)CC1)O2)NO.
What is the InChIKey of (E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enamide?
The InChIKey is JYAIGXVBIZZBEC-CSKARUKUSA-N. The full InChI is InChI=1S/C25H28N2O4/c28-22-18-25(31-23-9-7-20(17-21(22)23)8-10-24(29)26-30)12-4-14-27(16-13-25)15-11-19-5-2-1-3-6-19/h1-3,5-10,17,30H,4,11-16,18H2,(H,26,29)/b10-8+.
What are the key properties of (E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enamide?
(E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enamide has a molecular weight of 420.51 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enamide is sourced from PubChem (CID 51357275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).