methyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate

C25H27NO4 — CID 77221223

IUPACmethyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)C(=O)CC1(CCCN(Cc3ccccc3)CC1)O2
InChIInChI=1S/C25H27NO4/c1-29-24(28)11-9-19-8-10-23-21(16-19)22(27)17-25(30-23)12-5-14-26(15-13-25)18-20-6-3-2-4-7-20/h2-4,6-11,16H,5,12-15,17-18H2,1H3
InChIKeyKDGWLSOXCXCXDT-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.26
Rot. Bonds4

About methyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate

methyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate (PubChem CID 77221223) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is methyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate
PubChem CID77221223
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Namemethyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)C(=O)CC1(CCCN(Cc3ccccc3)CC1)O2
InChIInChI=1S/C25H27NO4/c1-29-24(28)11-9-19-8-10-23-21(16-19)22(27)17-25(30-23)12-5-14-26(15-13-25)18-20-6-3-2-4-7-20/h2-4,6-11,16H,5,12-15,17-18H2,1H3
InChIKeyKDGWLSOXCXCXDT-UHFFFAOYSA-N
XLogP4.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate
CID 67071602
methyl (E)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
CID 66932374
methyl (E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-pyrrolidine]-6-yl]prop-2-enoate
CID 67071414
methyl 3-[4-oxo-1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
CID 66932474
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
(E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-hydroxyprop-2-enamide
CID 51356716
3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
CID 77221147
methyl 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate
CID 67071694
methyl (E)-3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate
CID 66932243
methyl (E)-3-[1'-[2-(3-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
CID 66932513
(E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enamide
CID 51357275

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate?
The IUPAC name of methyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate (CID 77221223) is methyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate is COC(=O)C=Cc1ccc2c(c1)C(=O)CC1(CCCN(Cc3ccccc3)CC1)O2.
What is the InChIKey of methyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate?
The InChIKey is KDGWLSOXCXCXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-29-24(28)11-9-19-8-10-23-21(16-19)22(27)17-25(30-23)12-5-14-26(15-13-25)18-20-6-3-2-4-7-20/h2-4,6-11,16H,5,12-15,17-18H2,1H3.
What are the key properties of methyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate?
methyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate has a molecular weight of 405.49 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate is sourced from PubChem (CID 77221223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).