ethyl (3S,3'R)-1'-[(3,4-dimethoxyphenyl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate

C24H28N2O6 — CID 95797009

IUPACethyl (3S,3'R)-1'-[(3,4-dimethoxyphenyl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccc(OC)c(OC)c2)C[C@]12COc1ccccc1C(=O)N2
InChIInChI=1S/C24H28N2O6/c1-4-31-23(28)18-13-26(12-16-9-10-20(29-2)21(11-16)30-3)14-24(18)15-32-19-8-6-5-7-17(19)22(27)25-24/h5-11,18H,4,12-15H2,1-3H3,(H,25,27)/t18-,24-/m0/s1
InChIKeyUAGKTAPEQHCEQT-UUOWRZLLSA-N
MW440.50 g/mol
LogP2.26
Rot. Bonds6

About ethyl (3S,3'R)-1'-[(3,4-dimethoxyphenyl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate

ethyl (3S,3'R)-1'-[(3,4-dimethoxyphenyl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate (PubChem CID 95797009) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl (3S,3'R)-1'-[(3,4-dimethoxyphenyl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (3S,3'R)-1'-[(3,4-dimethoxyphenyl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate
PubChem CID95797009
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Nameethyl (3S,3'R)-1'-[(3,4-dimethoxyphenyl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccc(OC)c(OC)c2)C[C@]12COc1ccccc1C(=O)N2
InChIInChI=1S/C24H28N2O6/c1-4-31-23(28)18-13-26(12-16-9-10-20(29-2)21(11-16)30-3)14-24(18)15-32-19-8-6-5-7-17(19)22(27)25-24/h5-11,18H,4,12-15H2,1-3H3,(H,25,27)/t18-,24-/m0/s1
InChIKeyUAGKTAPEQHCEQT-UUOWRZLLSA-N
XLogP2.26
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,3'R)-1'-[(3,4-dimethoxyphenyl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate?
The IUPAC name of ethyl (3S,3'R)-1'-[(3,4-dimethoxyphenyl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate (CID 95797009) is ethyl (3S,3'R)-1'-[(3,4-dimethoxyphenyl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate.
What is the SMILES notation for ethyl (3S,3'R)-1'-[(3,4-dimethoxyphenyl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate?
The canonical SMILES for ethyl (3S,3'R)-1'-[(3,4-dimethoxyphenyl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate is CCOC(=O)[C@@H]1CN(Cc2ccc(OC)c(OC)c2)C[C@]12COc1ccccc1C(=O)N2.
What is the InChIKey of ethyl (3S,3'R)-1'-[(3,4-dimethoxyphenyl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate?
The InChIKey is UAGKTAPEQHCEQT-UUOWRZLLSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-4-31-23(28)18-13-26(12-16-9-10-20(29-2)21(11-16)30-3)14-24(18)15-32-19-8-6-5-7-17(19)22(27)25-24/h5-11,18H,4,12-15H2,1-3H3,(H,25,27)/t18-,24-/m0/s1.
What are the key properties of ethyl (3S,3'R)-1'-[(3,4-dimethoxyphenyl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate?
ethyl (3S,3'R)-1'-[(3,4-dimethoxyphenyl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,3'R)-1'-[(3,4-dimethoxyphenyl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate is sourced from PubChem (CID 95797009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).