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

C21H24N2O5 — CID 95797010

IUPACethyl (3S,3'R)-1'-[(5-methylfuran-2-yl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccc(C)o2)C[C@]12COc1ccccc1C(=O)N2
InChIInChI=1S/C21H24N2O5/c1-3-26-20(25)17-11-23(10-15-9-8-14(2)28-15)12-21(17)13-27-18-7-5-4-6-16(18)19(24)22-21/h4-9,17H,3,10-13H2,1-2H3,(H,22,24)/t17-,21-/m0/s1
InChIKeyLAECZNPAERWSSH-UWJYYQICSA-N
MW384.43 g/mol
LogP2.14
Rot. Bonds4

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

ethyl (3S,3'R)-1'-[(5-methylfuran-2-yl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate (PubChem CID 95797010) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is ethyl (3S,3'R)-1'-[(5-methylfuran-2-yl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (3S,3'R)-1'-[(5-methylfuran-2-yl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate
PubChem CID95797010
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Nameethyl (3S,3'R)-1'-[(5-methylfuran-2-yl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccc(C)o2)C[C@]12COc1ccccc1C(=O)N2
InChIInChI=1S/C21H24N2O5/c1-3-26-20(25)17-11-23(10-15-9-8-14(2)28-15)12-21(17)13-27-18-7-5-4-6-16(18)19(24)22-21/h4-9,17H,3,10-13H2,1-2H3,(H,22,24)/t17-,21-/m0/s1
InChIKeyLAECZNPAERWSSH-UWJYYQICSA-N
XLogP2.14
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,3'R)-1'-[(5-methylfuran-2-yl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate?
The IUPAC name of ethyl (3S,3'R)-1'-[(5-methylfuran-2-yl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate (CID 95797010) is ethyl (3S,3'R)-1'-[(5-methylfuran-2-yl)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'-[(5-methylfuran-2-yl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate?
The canonical SMILES for ethyl (3S,3'R)-1'-[(5-methylfuran-2-yl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate is CCOC(=O)[C@@H]1CN(Cc2ccc(C)o2)C[C@]12COc1ccccc1C(=O)N2.
What is the InChIKey of ethyl (3S,3'R)-1'-[(5-methylfuran-2-yl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate?
The InChIKey is LAECZNPAERWSSH-UWJYYQICSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-3-26-20(25)17-11-23(10-15-9-8-14(2)28-15)12-21(17)13-27-18-7-5-4-6-16(18)19(24)22-21/h4-9,17H,3,10-13H2,1-2H3,(H,22,24)/t17-,21-/m0/s1.
What are the key properties of ethyl (3S,3'R)-1'-[(5-methylfuran-2-yl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate?
ethyl (3S,3'R)-1'-[(5-methylfuran-2-yl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,3'R)-1'-[(5-methylfuran-2-yl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate is sourced from PubChem (CID 95797010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).