3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid

C25H27NO4 — CID 77221147

IUPAC3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc2c(c1)C(=O)CC1(CCCN(CCc3ccccc3)CC1)O2
InChIInChI=1S/C25H27NO4/c27-22-18-25(30-23-9-7-20(17-21(22)23)8-10-24(28)29)12-4-14-26(16-13-25)15-11-19-5-2-1-3-6-19/h1-3,5-10,17H,4,11-16,18H2,(H,28,29)
InChIKeyODXLVTJROFRKJC-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.22
Rot. Bonds5

About 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid

3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid (PubChem CID 77221147) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
PubChem CID77221147
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc2c(c1)C(=O)CC1(CCCN(CCc3ccccc3)CC1)O2
InChIInChI=1S/C25H27NO4/c27-22-18-25(30-23-9-7-20(17-21(22)23)8-10-24(28)29)12-4-14-26(16-13-25)15-11-19-5-2-1-3-6-19/h1-3,5-10,17H,4,11-16,18H2,(H,28,29)
InChIKeyODXLVTJROFRKJC-UHFFFAOYSA-N
XLogP4.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enamide
CID 51357275
3-[1'-[2-(4-fluorophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 66932293
(E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 57412108
3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
CID 77221171
3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 66932571
methyl (E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-pyrrolidine]-6-yl]prop-2-enoate
CID 67071414
methyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate
CID 77221223
methyl (E)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
CID 66932374
(E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 66932294
1'-[2-(4-fluorophenyl)ethyl]-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 58147879
3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
CID 123271954
(E)-3-[4-oxo-1'-(pyridin-2-ylmethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 66932444

Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid (CID 77221147) is 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc2c(c1)C(=O)CC1(CCCN(CCc3ccccc3)CC1)O2.
What is the InChIKey of 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid?
The InChIKey is ODXLVTJROFRKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c27-22-18-25(30-23-9-7-20(17-21(22)23)8-10-24(28)29)12-4-14-26(16-13-25)15-11-19-5-2-1-3-6-19/h1-3,5-10,17H,4,11-16,18H2,(H,28,29).
What are the key properties of 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid?
3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid has a molecular weight of 405.49 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid is sourced from PubChem (CID 77221147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).